Basic information about inhibitors

IPAD-DB ID	C01096
Name	Beta Carotene
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 4 0 H 5 6
Molecular Weight	536.9g/mol
IUPAC Name	1, 3, 3-trimethyl-2-[(1E, 3E, 5E, 7E, 9E, 11E, 13E, 15E, 17E)-3, 7, 12, 16-tetramethyl-18-(2, 6, 6-trimethylcyclohexen-1-yl)octadeca-1, 3, 5, 7, 9, 11, 13, 15, 17-nonaenyl]cyclohexene
InChI	InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37, 7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38, 9)10/h11-14, 17-22, 25-28H, 15-16, 23-24, 29-30H2, 1-10H3/b12-11+, 19-13+, 20-14+, 27-25+, 28-26+, 31-17+, 32-18+, 33-21+, 34-22+
InChIKey	OENHQHLEOONYIE-JLTXGRSLSA-N
Canonical SMILES	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C
PubChem CID	5280489
DrugBank Accession Number	-
CAS Registry Number	7235-40-7

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	S-Shaped Aβ42
Effects	-
Research Models	Ensemble docking and molecular dynamics (MD) simulations
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	536.87
Hac(Computed by SwissADME)	40
Volume(Computed by ADMETlab 2.0)	654.282
Density(Computed by ADMETlab 2.0)	0.82
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	0
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	21
Flexibility(Computed by ADMETlab 2.0)	0.476
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-7.973
LogD(Computed by ADMETlab 2.0)	6.646

ADMET properties

logP(Computed by ADMETlab 2.0)	12.61
TPSA(Computed by SwissADME)	0.00 Ų
Hbond Acceptor(Computed by SwissADME)	0
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	10

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	No
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	0.04 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	No, 2 violations: MW>500, MLOGP>4.15
Ghose(Computed by SwissADME)	No, 4 violations: MW>480, WLOGP>5.6, MR>130, #atoms>70
Veber(Computed by SwissADME)	Yes
Egan(Computed by SwissADME)	No, 1 violation: WLOGP>5.88
Muegge(Computed by SwissADME)	No, 2 violations: XLOGP3>5, Heteroatoms<2
Bioavailability Score(Computed by SwissADME)	0.17