Canonical Smiles : Cc1Cc(=Nc1)C(=O)C(C)C2C(Cc3C2(Ccc4C3Cc=C5C4(Ccc(C5)O)C)C)O
Inchi Key : Oengbqnnevgxfx-Uxynbagosa-N
IUPAC : (2R)-2-[(3S,8S,9S,10R,13S,14S,16R,17R)-3,16-Dihydroxy-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]-1-(3-Methyl-3,4-Dihydro-2H-Pyrrol-5-Yl)Propan-1-One
Pubchem ID : 102003046
Smiles : CC1CN=C(C(=O)C(C)C2C(O)CC3C4CC=C5CC(O)CCC5(C)C4CCC32C)C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 427.31
Volume : 462.224
Density : 0.924
nHA : 4
nHD : 2
nRot : 3
nRing : 5
Max Ring : 17
nHet: 4
fChar : 0
nRig : 26
Flexibility : 0.115
Stereo Centers : 10
TPSA : 69.89
logS : -5.207
logP: 4.277
logD7.4 : 4.275
ABSORPTION
Caco-2 Permeability : -4.754
MDCK Permeability : 0.0000227803
Pgp-inhibitor : 0.063
Pgp-substrate : 0.007
HIA : 0.034
F20% : 0.008
F30% : 0.018
DISTRIBUTION
PPB : 0.925551
VD : 1.103
BBB Penetration : 0.892
Fu : 0.0410028
METABOLISM
CYP 1A2 inhibitor : 0.03
CYP 1A2 substrate : 0.503
CYP 2C19 inhibitor : 0.034
CYP 2C19 substrate : 0.73
CYP 2C9 inhibitor : 0.083
CYP 2C9 substrate : 0.071
CYP 2D6 inhibitor : 0.062
CYP 2D6 substrate : 0.87
CYP 3A4 inhibitor : 0.189
CYP 3A4 substrate : 0.389
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MEDICINAL CHEMISTRY
QED : 0.648
SAscore : 5.094
Fsp : 0.852
MCE-18 : 87.04
NPscore : 2.569
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 : 0.016
H-HT : 0.235
DILI : 0.052
AMES Toxicity : 0.024
Rat Oral Acute Toxicity : 0.817
FDAMDD : 0.772
Skin Sensitization : 0.062
Carcinogencity : 0.343
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.844
Bioconcentration Factor : 1.403
IGC50 : 4.332
LC50FM : 4.318
LC50DM : 5.6
NR-AR : 0.006
NR-AR-LBD: 0.004
NR-AhR : 0.001
NR-Aromatase : 0.014
NR-ER : 0.103
NR-ER-LBD : 0.853
NR-PPAR-gamma : 0.045
SR-ARE : 0.217
SR-ATAD5 : 0.011
SR-HSE : 0.175
SR-MMP : 0.943
SR-p53 : 0.046
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 19.236
t1/2 : 0.027
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