Canonical Smiles : CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5)(C)CO)C(=O)O)C)C)C
Inchi Key : CZWBKSDPBWNHGO-AHJCBHEUSA-N
IUPAC : (2S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Pubchem ID : 12314864
Smiles : CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 472.36
Volume : 514.542
Density : 0.918
nHA : 4
nHD : 3
nRot : 2
nRing : 5
Max Ring : 22
nHet: 4
fChar : 0
nRig : 27
Flexibility : 0.074
Stereo Centers : 9
TPSA : 77.76
logS : -4.021
logP: 4.905
logD7.4 : 4.566
ABSORPTION
Caco-2 Permeability : -5.335
MDCK Permeability : 0.0000140037
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.016
F20% : 0.009
F30% : 0.212
DISTRIBUTION
PPB : 0.965165
VD : 0.857
BBB Penetration : 0.832
Fu : 0.0425354
METABOLISM
CYP 1A2 inhibitor : 0.005
CYP 1A2 substrate : 0.356
CYP 2C19 inhibitor : 0.011
CYP 2C19 substrate : 0.919
CYP 2C9 inhibitor : 0.105
CYP 2C9 substrate : 0.282
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.174
CYP 3A4 inhibitor : 0.19
CYP 3A4 substrate : 0.278
|
|
MEDICINAL CHEMISTRY
QED : 0.418
SAscore : 4.811
Fsp : 0.9
MCE-18 : 105.368
NPscore : 3.324
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.001
H-HT : 0.344
DILI : 0.006
AMES Toxicity : 0.025
Rat Oral Acute Toxicity : 0.065
FDAMDD : 0.571
Skin Sensitization : 0.01
Carcinogencity : 0.036
Eye Corrosion : 0.003
Eye Irritation : 0.071
Respiratory Toxicity : 0.967
Bioconcentration Factor : 1.158
IGC50 : 4.761
LC50FM : 5.419
LC50DM : 5.718
NR-AR : 0.027
NR-AR-LBD: 0.035
NR-AhR : 0
NR-Aromatase : 0.791
NR-ER : 0.121
NR-ER-LBD : 0.236
NR-PPAR-gamma : 0.933
SR-ARE : 0.518
SR-ATAD5 : 0.008
SR-HSE : 0.381
SR-MMP : 0.966
SR-p53 : 0.187
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 3.103
t1/2 : 0.039
|