Canonical Smiles : CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(=O)C4)C)C)C(C)C
Inchi Key : DZUAZCZFSVNHEF-FNTXSUCCSA-N
IUPAC : (5S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Pubchem ID : 21159864
Smiles : CCC(C=CC(C)C1CCC2C3=CCC4CC(=O)CCC4(C)C3CCC21C)C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 410.35
Volume : 476.795
Density : 0.861
nHA : 1
nHD : 0
nRot : 5
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 22
Flexibility : 0.227
Stereo Centers : 8
TPSA : 17.07
logS : -6.869
logP: 7.227
logD7.4 : 6.34
ABSORPTION
Caco-2 Permeability : -4.66
MDCK Permeability : 0.00000516792
Pgp-inhibitor : 0.088
Pgp-substrate : 0
HIA : 0.007
F20% : 0.045
F30% : 0.783
DISTRIBUTION
PPB : 0.9908
VD : 1.67
BBB Penetration : 0.963
Fu : 0.0131124
METABOLISM
CYP 1A2 inhibitor : 0.045
CYP 1A2 substrate : 0.581
CYP 2C19 inhibitor : 0.098
CYP 2C19 substrate : 0.915
CYP 2C9 inhibitor : 0.144
CYP 2C9 substrate : 0.127
CYP 2D6 inhibitor : 0.056
CYP 2D6 substrate : 0.833
CYP 3A4 inhibitor : 0.534
CYP 3A4 substrate : 0.735
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MEDICINAL CHEMISTRY
QED : 0.419
SAscore : 4.719
Fsp : 0.828
MCE-18 : 68.264
NPscore : 2.801
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 : 0.004
H-HT : 0.021
DILI : 0.044
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.053
FDAMDD : 0.472
Skin Sensitization : 0.01
Carcinogencity : 0.04
Eye Corrosion : 0.003
Eye Irritation : 0.014
Respiratory Toxicity : 0.959
Bioconcentration Factor : 3.487
IGC50 : 5.315
LC50FM : 6.357
LC50DM : 6.757
NR-AR : 0
NR-AR-LBD: 0.003
NR-AhR : 0.001
NR-Aromatase : 0.011
NR-ER : 0.171
NR-ER-LBD : 0.702
NR-PPAR-gamma : 0.022
SR-ARE : 0.042
SR-ATAD5 : 0.001
SR-HSE : 0.051
SR-MMP : 0.925
SR-p53 : 0.01
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 16.225
t1/2 : 0.018
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