Canonical Smiles : CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CC1O)C(=O)O)O)C)C)(C)C)O)C)C
Inchi Key : CFKXWTNHIJAFNL-OOURDANISA-N
IUPAC : (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3,5,10-trihydroxy-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 : 12305894
Smiles : CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(C(=O)O)CC1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 488.35
Volume : 523.332
Density : 0.933
nHA : 5
nHD : 4
nRot : 1
nRing : 5
Max Ring : 22
nHet: 5
fChar : 0
nRig : 27
Flexibility : 0.037
Stereo Centers : 10
TPSA : 97.99
logS : -3.91
logP: 4.038
logD7.4 : 3.951
ABSORPTION
Caco-2 Permeability : -5.314
MDCK Permeability : 0.0000267801
Pgp-inhibitor : 0.005
Pgp-substrate : 0.003
HIA : 0.11
F20% : 0.013
F30% : 0.022
DISTRIBUTION
PPB : 0.882712
VD : 0.821
BBB Penetration : 0.985
Fu : 0.0860201
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.152
CYP 2C19 inhibitor : 0.005
CYP 2C19 substrate : 0.911
CYP 2C9 inhibitor : 0.092
CYP 2C9 substrate : 0.799
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.271
CYP 3A4 inhibitor : 0.058
CYP 3A4 substrate : 0.183
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MEDICINAL CHEMISTRY
QED : 0.382
SAscore : 5.013
Fsp : 0.9
MCE-18 : 110.772
NPscore : 3.221
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 : 0.002
H-HT : 0.25
DILI : 0.006
AMES Toxicity : 0.018
Rat Oral Acute Toxicity : 0.185
FDAMDD : 0.822
Skin Sensitization : 0.012
Carcinogencity : 0.038
Eye Corrosion : 0.003
Eye Irritation : 0.047
Respiratory Toxicity : 0.973
Bioconcentration Factor : 0.835
IGC50 : 4.84
LC50FM : 5.681
LC50DM : 5.851
NR-AR : 0.045
NR-AR-LBD: 0.019
NR-AhR : 0
NR-Aromatase : 0.864
NR-ER : 0.112
NR-ER-LBD : 0.483
NR-PPAR-gamma : 0.967
SR-ARE : 0.799
SR-ATAD5 : 0.008
SR-HSE : 0.556
SR-MMP : 0.975
SR-p53 : 0.517
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 : 6.411
t1/2 : 0.033
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