Canonical Smiles : CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)O
Inchi Key : QGJZLNKBHJESQX-FZFNOLFKSA-N
IUPAC : (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Pubchem ID : 64971
Smiles : C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 456.36
Volume : 505.751
Density : 0.902
nHA : 3
nHD : 2
nRot : 2
nRing : 5
Max Ring : 21
nHet: 3
fChar : 0
nRig : 27
Flexibility : 0.074
Stereo Centers : 10
TPSA : 57.53
logS : -4.434
logP: 6.005
logD7.4 : 5.459
ABSORPTION
Caco-2 Permeability : -5.248
MDCK Permeability : 0.0000143825
Pgp-inhibitor : 0.001
Pgp-substrate : 0
HIA : 0.012
F20% : 0.004
F30% : 0.685
DISTRIBUTION
PPB : 0.967182
VD : 0.859
BBB Penetration : 0.792
Fu : 0.0291932
METABOLISM
CYP 1A2 inhibitor : 0.01
CYP 1A2 substrate : 0.556
CYP 2C19 inhibitor : 0.018
CYP 2C19 substrate : 0.951
CYP 2C9 inhibitor : 0.106
CYP 2C9 substrate : 0.664
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.697
CYP 3A4 inhibitor : 0.081
CYP 3A4 substrate : 0.258
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MEDICINAL CHEMISTRY
QED : 0.436
SAscore : 4.689
Fsp : 0.9
MCE-18 : 104
NPscore : 3.072
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 : 0.011
H-HT : 0.321
DILI : 0.007
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.232
FDAMDD : 0.814
Skin Sensitization : 0.072
Carcinogencity : 0.015
Eye Corrosion : 0.003
Eye Irritation : 0.034
Respiratory Toxicity : 0.935
Bioconcentration Factor : 2.805
IGC50 : 5.106
LC50FM : 6.229
LC50DM : 6.44
NR-AR : 0.012
NR-AR-LBD: 0.027
NR-AhR : 0
NR-Aromatase : 0.216
NR-ER : 0.134
NR-ER-LBD : 0.762
NR-PPAR-gamma : 0.768
SR-ARE : 0.342
SR-ATAD5 : 0.006
SR-HSE : 0.242
SR-MMP : 0.958
SR-p53 : 0.19
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 : 3.87
t1/2 : 0.022
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