Canonical Smiles : CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)N)C)CO)N(C(=O)C)O
Inchi Key : GPRPCDRSJAFGHU-PQHDWWGMSA-N
IUPAC : N-[(1S)-1-[(3S,8R,9S,10R,13R,14S,17S)-3-amino-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-N-hydroxyacetamide
Pubchem ID : 16742955
Smiles : CC(=O)N(O)C(C)C1CCC2C3CC=C4CC(N)CCC4(C)C3CCC21CO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 390.29
Volume : 415.23
Density : 0.94
nHA : 5
nHD : 4
nRot : 4
nRing : 4
Max Ring : 17
nHet: 5
fChar : 0
nRig : 21
Flexibility : 0.19
Stereo Centers : 8
TPSA : 86.79
logS : -2.385
logP: 2.675
logD7.4 : 2.182
ABSORPTION
Caco-2 Permeability : -5.045
MDCK Permeability : 0.00000804806
Pgp-inhibitor : 0.006
Pgp-substrate : 0.009
HIA : 0.511
F20% : 0.007
F30% : 0.393
DISTRIBUTION
PPB : 0.860977
VD : 0.827
BBB Penetration : 0.611
Fu : 0.100326
METABOLISM
CYP 1A2 inhibitor : 0.039
CYP 1A2 substrate : 0.544
CYP 2C19 inhibitor : 0.049
CYP 2C19 substrate : 0.782
CYP 2C9 inhibitor : 0.058
CYP 2C9 substrate : 0.07
CYP 2D6 inhibitor : 0.051
CYP 2D6 substrate : 0.262
CYP 3A4 inhibitor : 0.773
CYP 3A4 substrate : 0.832
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MEDICINAL CHEMISTRY
QED : 0.391
SAscore : 4.878
Fsp : 0.87
MCE-18 : 72.837
NPscore : 2.39
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.023
H-HT : 0.336
DILI : 0.088
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.079
FDAMDD : 0.846
Skin Sensitization : 0.017
Carcinogencity : 0.607
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.693
Bioconcentration Factor : 0.465
IGC50 : 2.268
LC50FM : 2.765
LC50DM : 3.765
NR-AR : 0.047
NR-AR-LBD: 0.014
NR-AhR : 0.006
NR-Aromatase : 0.798
NR-ER : 0.092
NR-ER-LBD : 0.227
NR-PPAR-gamma : 0.006
SR-ARE : 0.45
SR-ATAD5 : 0.011
SR-HSE : 0.21
SR-MMP : 0.908
SR-p53 : 0.472
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 9.372
t1/2 : 0.145
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