Basic information about inhibitors

IPAD-DB ID	C01095
Name	Retinoic Acid
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 0 H 2 8 O 2
Molecular Weight	300.4g/mol
IUPAC Name	(2E, 4E, 6E, 8E)-3, 7-dimethyl-9-(2, 6, 6-trimethylcyclohexen-1-yl)nona-2, 4, 6, 8-tetraenoic acid
InChI	InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18, 4)5/h6, 8-9, 11-12, 14H, 7, 10, 13H2, 1-5H3, (H, 21, 22)/b9-6+, 12-11+, 15-8+, 16-14+
InChIKey	SHGAZHPCJJPHSC-YCNIQYBTSA-N
Canonical SMILES	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C
PubChem CID	444795
DrugBank Accession Number	-
CAS Registry Number	302-79-4, 97950-17-9

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)	300.44
Hac(Computed by SwissADME)	22
Volume(Computed by ADMETlab 2.0)	347.681
Density(Computed by ADMETlab 2.0)	0.863
nRing(Computed by ADMETlab 2.0)	1
MaxRing(Computed by ADMETlab 2.0)	1
nHet(Computed by ADMETlab 2.0)	2
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	11
Flexibility(Computed by ADMETlab 2.0)	0.455
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-4.767
LogD(Computed by ADMETlab 2.0)	3.941

ADMET properties

logP(Computed by ADMETlab 2.0)	6.089
TPSA(Computed by SwissADME)	37.3
Hbond Acceptor(Computed by SwissADME)	2
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	5

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
P-gp Substrate(Computed by SwissADME)	No
CYP1A2 Inhibitor(Computed by SwissADME)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-3.66

Druglikeness

Lipinski(Computed by SwissADME)	1
Ghose(Computed by SwissADME)	1
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	1
Bioavailability Score(Computed by SwissADME)	0.85