Canonical Smiles : CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C
Inchi Key : DNVPQKQSNYMLRS-APGDWVJJSA-N
IUPAC : (3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Pubchem ID : 444679
Smiles : CC(C)C(C)C=CC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC21C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 396.34
Volume : 459.499
Density : 0.863
nHA : 1
nHD : 1
nRot : 4
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 21
Flexibility : 0.19
Stereo Centers : 8
TPSA : 20.23
logS : -6.794
logP: 6.281
logD7.4 : 5.737
ABSORPTION
Caco-2 Permeability : -4.747
MDCK Permeability : 0.00000884644
Pgp-inhibitor : 0.982
Pgp-substrate : 0.009
HIA : 0.006
F20% : 0.006
F30% : 0.511
DISTRIBUTION
PPB : 0.998436
VD : 1.386
BBB Penetration : 0.62
Fu : 0.0162715
METABOLISM
CYP 1A2 inhibitor : 0.041
CYP 1A2 substrate : 0.501
CYP 2C19 inhibitor : 0.052
CYP 2C19 substrate : 0.971
CYP 2C9 inhibitor : 0.121
CYP 2C9 substrate : 0.084
CYP 2D6 inhibitor : 0.014
CYP 2D6 substrate : 0.29
CYP 3A4 inhibitor : 0.255
CYP 3A4 substrate : 0.919
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MEDICINAL CHEMISTRY
QED : 0.493
SAscore : 4.631
Fsp : 0.786
MCE-18 : 68.04
NPscore : 3.039
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 : 0.013
H-HT : 0.01
DILI : 0.021
AMES Toxicity : 0.038
Rat Oral Acute Toxicity : 0.474
FDAMDD : 0.612
Skin Sensitization : 0.077
Carcinogencity : 0.066
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.911
Bioconcentration Factor : 3.264
IGC50 : 4.996
LC50FM : 5.756
LC50DM : 6.006
NR-AR : 0.001
NR-AR-LBD: 0.002
NR-AhR : 0
NR-Aromatase : 0.004
NR-ER : 0.123
NR-ER-LBD : 0.625
NR-PPAR-gamma : 0.004
SR-ARE : 0.294
SR-ATAD5 : 0.002
SR-HSE : 0.163
SR-MMP : 0.961
SR-p53 : 0.018
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 : 15.231
t1/2 : 0.028
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