Canonical Smiles : CC1(CCC2(CCC3(C(=CCC4C3(C(CC5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1)C)C(=O)O)C
Inchi Key : ALRKHWWSWMFBNQ-HFMPVVHUSA-N
IUPAC : (4aS,6aR,6aR,6bR,7R,8aR,9R,10R,11R,12aR,14bS)-7,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Pubchem ID : 21726781
Smiles : CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CC(O)C43C)C2C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 504.35
Volume : 532.122
Density : 0.948
nHA : 6
nHD : 5
nRot : 2
nRing : 5
Max Ring : 22
nHet: 6
fChar : 0
nRig : 27
Flexibility : 0.074
Stereo Centers : 11
TPSA : 118.22
logS : -3.638
logP: 3.223
logD7.4 : 3.316
ABSORPTION
Caco-2 Permeability : -5.406
MDCK Permeability : 0.0000196551
Pgp-inhibitor : 0.003
Pgp-substrate : 0.002
HIA : 0.274
F20% : 0.016
F30% : 0.026
DISTRIBUTION
PPB : 0.878878
VD : 0.555
BBB Penetration : 0.827
Fu : 0.138035
METABOLISM
CYP 1A2 inhibitor : 0.003
CYP 1A2 substrate : 0.248
CYP 2C19 inhibitor : 0.003
CYP 2C19 substrate : 0.862
CYP 2C9 inhibitor : 0.033
CYP 2C9 substrate : 0.375
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.165
CYP 3A4 inhibitor : 0.088
CYP 3A4 substrate : 0.151
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MEDICINAL CHEMISTRY
QED : 0.361
SAscore : 5.186
Fsp : 0.9
MCE-18 : 110.772
NPscore : 3.321
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.002
H-HT : 0.337
DILI : 0.009
AMES Toxicity : 0.035
Rat Oral Acute Toxicity : 0.109
FDAMDD : 0.447
Skin Sensitization : 0.006
Carcinogencity : 0.064
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.924
Bioconcentration Factor : 0.434
IGC50 : 4.078
LC50FM : 4.251
LC50DM : 5.307
NR-AR : 0.079
NR-AR-LBD: 0.019
NR-AhR : 0
NR-Aromatase : 0.873
NR-ER : 0.104
NR-ER-LBD : 0.032
NR-PPAR-gamma : 0.876
SR-ARE : 0.678
SR-ATAD5 : 0.014
SR-HSE : 0.455
SR-MMP : 0.955
SR-p53 : 0.457
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 : 2.5
t1/2 : 0.077
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