Canonical Smiles : CC1CCC2(CCC3(C4=C(CCC3(C2C1C)C)C5(CCC(C(C5CC4)(C)C)O)C)C)C
Inchi Key : FOAKGLWNANRWRP-BYFNOGOSSA-N
IUPAC : (3S,4aR,6aS,6bS,8aR,11R,12S,12aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,13,14-tetradecahydro-1H-picen-3-ol
Pubchem ID : 3084367
Smiles : CC1CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1C)C1(C)CCC(O)C(C)(C)C1CC4
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 426.39
Volume : 490.807
Density : 0.869
nHA : 1
nHD : 1
nRot : 0
nRing : 5
Max Ring : 22
nHet: 1
fChar : 0
nRig : 26
Flexibility : 0
Stereo Centers : 9
TPSA : 20.23
logS : -5.817
logP: 7.146
logD7.4 : 5.459
ABSORPTION
Caco-2 Permeability : -5.092
MDCK Permeability : 0.00000749848
Pgp-inhibitor : 0.758
Pgp-substrate : 0
HIA : 0.011
F20% : 0.812
F30% : 0.958
DISTRIBUTION
PPB : 0.984285
VD : 2.474
BBB Penetration : 0.259
Fu : 0.0169674
METABOLISM
CYP 1A2 inhibitor : 0.018
CYP 1A2 substrate : 0.494
CYP 2C19 inhibitor : 0.065
CYP 2C19 substrate : 0.978
CYP 2C9 inhibitor : 0.093
CYP 2C9 substrate : 0.344
CYP 2D6 inhibitor : 0.029
CYP 2D6 substrate : 0.746
CYP 3A4 inhibitor : 0.335
CYP 3A4 substrate : 0.842
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MEDICINAL CHEMISTRY
QED : 0.387
SAscore : 4.869
Fsp : 0.933
MCE-18 : 99.517
NPscore : 3.252
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 : 0.005
H-HT : 0.136
DILI : 0.021
AMES Toxicity : 0.023
Rat Oral Acute Toxicity : 0.144
FDAMDD : 0.718
Skin Sensitization : 0.062
Carcinogencity : 0.012
Eye Corrosion : 0.003
Eye Irritation : 0.358
Respiratory Toxicity : 0.881
Bioconcentration Factor : 3.105
IGC50 : 5.259
LC50FM : 6.326
LC50DM : 6.43
NR-AR : 0.01
NR-AR-LBD: 0.008
NR-AhR : 0
NR-Aromatase : 0.738
NR-ER : 0.303
NR-ER-LBD : 0.916
NR-PPAR-gamma : 0.109
SR-ARE : 0.183
SR-ATAD5 : 0.001
SR-HSE : 0.041
SR-MMP : 0.864
SR-p53 : 0.002
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 : 16.548
t1/2 : 0.008
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