Canonical Smiles : Cc1C(Ccc2(C1Cc=C3C2Ccc4(C3Ccc4C(C)Ccc(=C)C(C)C)C)C)O
Inchi Key : Rsmkyrdccsnyfm-Aagdoflisa-N
IUPAC : (3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-Trimethyl-17-[(2R)-6-Methyl-5-Methylideneheptan-2-Yl]-2,3,4,5,6,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Ol
Pubchem ID : 5283640
Smiles : C=C(CCC(C)C1CCC2C3=CCC4C(C)C(O)CCC4(C)C3CCC21C)C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 412.37
Volume : 479.432
Density : 0.86
nHA : 1
nHD : 1
nRot : 5
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 21
Flexibility : 0.238
Stereo Centers : 9
TPSA : 20.23
logS : -6.959
logP: 6.963
logD7.4 : 6.045
ABSORPTION
Caco-2 Permeability : -4.681
MDCK Permeability : 0.00000738559
Pgp-inhibitor : 0.188
Pgp-substrate : 0
HIA : 0.005
F20% : 0.634
F30% : 0.414
DISTRIBUTION
PPB : 0.987646
VD : 1.601
BBB Penetration : 0.936
Fu : 0.0158827
METABOLISM
CYP 1A2 inhibitor : 0.065
CYP 1A2 substrate : 0.563
CYP 2C19 inhibitor : 0.063
CYP 2C19 substrate : 0.929
CYP 2C9 inhibitor : 0.114
CYP 2C9 substrate : 0.395
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.893
CYP 3A4 inhibitor : 0.219
CYP 3A4 substrate : 0.531
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MEDICINAL CHEMISTRY
QED : 0.457
SAscore : 4.681
Fsp : 0.862
MCE-18 : 71.556
NPscore : 3.125
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 : 0.007
H-HT : 0.082
DILI : 0.25
AMES Toxicity : 0.028
Rat Oral Acute Toxicity : 0.217
FDAMDD : 0.51
Skin Sensitization : 0.011
Carcinogencity : 0.041
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.606
Bioconcentration Factor : 3.081
IGC50 : 5.358
LC50FM : 6.648
LC50DM : 6.754
NR-AR : 0.002
NR-AR-LBD: 0.003
NR-AhR : 0
NR-Aromatase : 0.005
NR-ER : 0.338
NR-ER-LBD : 0.906
NR-PPAR-gamma : 0.004
SR-ARE : 0.046
SR-ATAD5 : 0.001
SR-HSE : 0.212
SR-MMP : 0.847
SR-p53 : 0.005
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 : 13.828
t1/2 : 0.008
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