Canonical Smiles : CC(=O)OC1=CC2=C(C=C1)C3CCC4(C(C3CC2)CCC4=O)C
Inchi Key : KDPQTPZDVJHMET-MPTUAUJUSA-N
IUPAC : [(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
Pubchem ID : 6710671
Smiles : CC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C(=O)CCC12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 312.17
Volume : 333.439
Density : 0.936
nHA : 3
nHD : 0
nRot : 2
nRing : 4
Max Ring : 17
nHet: 3
fChar : 0
nRig : 22
Flexibility : 0.091
Stereo Centers : 4
TPSA : 43.37
logS : -5.375
logP: 3.471
logD7.4 : 3.105
ABSORPTION
Caco-2 Permeability : -4.888
MDCK Permeability : 0.0000205135
Pgp-inhibitor : 0.966
Pgp-substrate : 0
HIA : 0.003
F20% : 0.929
F30% : 0.982
DISTRIBUTION
PPB : 0.948169
VD : 0.959
BBB Penetration : 0.46
Fu : 0.0347115
METABOLISM
CYP 1A2 inhibitor : 0.336
CYP 1A2 substrate : 0.837
CYP 2C19 inhibitor : 0.31
CYP 2C19 substrate : 0.929
CYP 2C9 inhibitor : 0.334
CYP 2C9 substrate : 0.924
CYP 2D6 inhibitor : 0.021
CYP 2D6 substrate : 0.873
CYP 3A4 inhibitor : 0.141
CYP 3A4 substrate : 0.619
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MEDICINAL CHEMISTRY
QED : 0.58
SAscore : 3.482
Fsp : 0.6
MCE-18 : 83.375
NPscore : 1.627
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.051
H-HT : 0.262
DILI : 0.647
AMES Toxicity : 0.076
Rat Oral Acute Toxicity : 0.11
FDAMDD : 0.885
Skin Sensitization : 0.125
Carcinogencity : 0.638
Eye Corrosion : 0.003
Eye Irritation : 0.018
Respiratory Toxicity : 0.457
Bioconcentration Factor : 0.875
IGC50 : 4.07
LC50FM : 4.466
LC50DM : 5.579
NR-AR : 0.775
NR-AR-LBD: 0.241
NR-AhR : 0.04
NR-Aromatase : 0.093
NR-ER : 0.496
NR-ER-LBD : 0.83
NR-PPAR-gamma : 0.025
SR-ARE : 0.255
SR-ATAD5 : 0.04
SR-HSE : 0.071
SR-MMP : 0.569
SR-p53 : 0.441
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 6.391
t1/2 : 0.397
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