Canonical Smiles : Cc(=O)Oc1Ccc2(C(C1(C)C)Ccc3(C2Cc=C4C3(Ccc5(C4Cc(Cc5)(C)C)C(=O)O)C)C)C
Inchi Key : Rixnfyqzwdgqae-Dfhvbeeksa-N
IUPAC : (4As,6Ar,6As,6Br,8Ar,10S,12Ar,14Bs)-10-Acetyloxy-2,2,6A,6B,9,9,12A-Heptamethyl-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid
Pubchem ID : 151202
Smiles : CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C(=O)O)CCC23C)C1(C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 498.37
Volume : 546.497
Density : 0.912
nHA : 4
nHD : 1
nRot : 3
nRing : 5
Max Ring : 22
nHet: 4
fChar : 0
nRig : 28
Flexibility : 0.107
Stereo Centers : 8
TPSA : 63.6
logS : -5.156
logP: 6.833
logD7.4 : 5.518
ABSORPTION
Caco-2 Permeability : -5.107
MDCK Permeability : 0.0000148902
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.025
F20% : 0.005
F30% : 0.677
DISTRIBUTION
PPB : 0.999241
VD : 0.73
BBB Penetration : 0.34
Fu : 0.0271504
METABOLISM
CYP 1A2 inhibitor : 0.006
CYP 1A2 substrate : 0.247
CYP 2C19 inhibitor : 0.023
CYP 2C19 substrate : 0.94
CYP 2C9 inhibitor : 0.12
CYP 2C9 substrate : 0.852
CYP 2D6 inhibitor : 0.012
CYP 2D6 substrate : 0.262
CYP 3A4 inhibitor : 0.132
CYP 3A4 substrate : 0.331
|
|
MEDICINAL CHEMISTRY
QED : 0.311
SAscore : 4.624
Fsp : 0.875
MCE-18 : 106.667
NPscore : 3.217
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.001
H-HT : 0.208
DILI : 0.013
AMES Toxicity : 0.02
Rat Oral Acute Toxicity : 0.067
FDAMDD : 0.507
Skin Sensitization : 0.012
Carcinogencity : 0.04
Eye Corrosion : 0.004
Eye Irritation : 0.208
Respiratory Toxicity : 0.96
Bioconcentration Factor : 3.006
IGC50 : 5.132
LC50FM : 6.198
LC50DM : 6.299
NR-AR : 0.374
NR-AR-LBD: 0.06
NR-AhR : 0
NR-Aromatase : 0.72
NR-ER : 0.234
NR-ER-LBD : 0.737
NR-PPAR-gamma : 0.972
SR-ARE : 0.415
SR-ATAD5 : 0.007
SR-HSE : 0.295
SR-MMP : 0.876
SR-p53 : 0.245
Acute/Aquatic Toxicity Rule : 0
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 : 1.604
t1/2 : 0.015
|