Canonical Smiles : CC1CCC(=NC1)C(C)C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)O
Inchi Key : JMSRDKIFVZVAMX-AGQBKMEESA-N
IUPAC : (3S,8S,9S,10R,13S,14S,16R,17R)-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
Pubchem ID : 12309791
Smiles : CC1CCC(=NC1)C(C)C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 413.33
Volume : 456.07
Density : 0.906
nHA : 3
nHD : 2
nRot : 2
nRing : 5
Max Ring : 17
nHet: 3
fChar : 0
nRig : 26
Flexibility : 0.077
Stereo Centers : 10
TPSA : 52.82
logS : -5.499
logP: 5.48
logD7.4 : 4.827
ABSORPTION
Caco-2 Permeability : -4.759
MDCK Permeability : 0.0000191298
Pgp-inhibitor : 0.221
Pgp-substrate : 0.01
HIA : 0.016
F20% : 0.023
F30% : 0.03
DISTRIBUTION
PPB : 0.969753
VD : 1.303
BBB Penetration : 0.864
Fu : 0.0205797
METABOLISM
CYP 1A2 inhibitor : 0.037
CYP 1A2 substrate : 0.578
CYP 2C19 inhibitor : 0.049
CYP 2C19 substrate : 0.828
CYP 2C9 inhibitor : 0.109
CYP 2C9 substrate : 0.135
CYP 2D6 inhibitor : 0.055
CYP 2D6 substrate : 0.847
CYP 3A4 inhibitor : 0.294
CYP 3A4 substrate : 0.471
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MEDICINAL CHEMISTRY
QED : 0.595
SAscore : 5.047
Fsp : 0.889
MCE-18 : 85.098
NPscore : 2.744
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.018
H-HT : 0.23
DILI : 0.065
AMES Toxicity : 0.032
Rat Oral Acute Toxicity : 0.69
FDAMDD : 0.753
Skin Sensitization : 0.037
Carcinogencity : 0.32
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.816
Bioconcentration Factor : 2.85
IGC50 : 4.374
LC50FM : 4.358
LC50DM : 5.646
NR-AR : 0.006
NR-AR-LBD: 0.004
NR-AhR : 0
NR-Aromatase : 0.015
NR-ER : 0.203
NR-ER-LBD : 0.897
NR-PPAR-gamma : 0.012
SR-ARE : 0.172
SR-ATAD5 : 0.006
SR-HSE : 0.216
SR-MMP : 0.94
SR-p53 : 0.019
Acute/Aquatic Toxicity Rule : 0
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 : 18.203
t1/2 : 0.026
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