Canonical Smiles : CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5O)(C)C(=O)O)C)C)C)C
Inchi Key : JTBGJQZJEYVBJZ-YLXTXNMFSA-N
IUPAC : (2S,4S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
Pubchem ID : 21594203
Smiles : CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5O)(C)C(=O)O)C)C)C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 472.36
Volume : 514.542
Density : 0.918
nHA : 4
nHD : 3
nRot : 1
nRing : 5
Max Ring : 22
nHet: 4
fChar : 0
nRig : 27
Flexibility : 0.037
Stereo Centers : 10
TPSA : 77.76
logS : -3.999
logP: 4.886
logD7.4 : 4.787
ABSORPTION
Caco-2 Permeability : -5.325
MDCK Permeability : 0.0000168656
Pgp-inhibitor : 0.005
Pgp-substrate : 0.001
HIA : 0.024
F20% : 0.005
F30% : 0.159
DISTRIBUTION
PPB : 0.947688
VD : 0.821
BBB Penetration : 0.97
Fu : 0.0487211
METABOLISM
CYP 1A2 inhibitor : 0.003
CYP 1A2 substrate : 0.281
CYP 2C19 inhibitor : 0.008
CYP 2C19 substrate : 0.924
CYP 2C9 inhibitor : 0.112
CYP 2C9 substrate : 0.451
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.184
CYP 3A4 inhibitor : 0.113
CYP 3A4 substrate : 0.234
|
|
MEDICINAL CHEMISTRY
QED : 0.397
SAscore : 4.865
Fsp : 0.9
MCE-18 : 108.07
NPscore : 3.06
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 : 0.225
DILI : 0.006
AMES Toxicity : 0.029
Rat Oral Acute Toxicity : 0.081
FDAMDD : 0.711
Skin Sensitization : 0.01
Carcinogencity : 0.027
Eye Corrosion : 0.003
Eye Irritation : 0.085
Respiratory Toxicity : 0.967
Bioconcentration Factor : 1.041
IGC50 : 4.891
LC50FM : 5.744
LC50DM : 6.049
NR-AR : 0.017
NR-AR-LBD: 0.031
NR-AhR : 0
NR-Aromatase : 0.715
NR-ER : 0.14
NR-ER-LBD : 0.592
NR-PPAR-gamma : 0.963
SR-ARE : 0.599
SR-ATAD5 : 0.006
SR-HSE : 0.211
SR-MMP : 0.976
SR-p53 : 0.186
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 : 3.25
t1/2 : 0.037
|