Canonical Smiles : CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)N(C)C)C)CO)N(C)C
Inchi Key : UCNIUVSOJLHWRM-DPBQVHGISA-N
IUPAC : [(3S,8R,9S,10R,13R,14S,17S)-3-(dimethylamino)-17-[(1S)-1-(dimethylamino)ethyl]-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanol
Pubchem ID : 14543701
Smiles : CC(C1CCC2C3CC=C4CC(N(C)C)CCC4(C)C3CCC21CO)N(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 388.35
Volume : 434.878
Density : 0.893
nHA : 3
nHD : 1
nRot : 4
nRing : 4
Max Ring : 17
nHet: 3
fChar : 0
nRig : 20
Flexibility : 0.2
Stereo Centers : 8
TPSA : 26.71
logS : -3.696
logP: 4.312
logD7.4 : 3.432
ABSORPTION
Caco-2 Permeability : -5.235
MDCK Permeability : 0.00000424684
Pgp-inhibitor : 0.004
Pgp-substrate : 0.002
HIA : 0.008
F20% : 0.006
F30% : 0.007
DISTRIBUTION
PPB : 0.634337
VD : 1.544
BBB Penetration : 0.277
Fu : 0.464019
METABOLISM
CYP 1A2 inhibitor : 0.021
CYP 1A2 substrate : 0.142
CYP 2C19 inhibitor : 0.015
CYP 2C19 substrate : 0.992
CYP 2C9 inhibitor : 0.02
CYP 2C9 substrate : 0.053
CYP 2D6 inhibitor : 0.838
CYP 2D6 substrate : 0.941
CYP 3A4 inhibitor : 0.075
CYP 3A4 substrate : 0.911
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MEDICINAL CHEMISTRY
QED : 0.722
SAscore : 4.658
Fsp : 0.92
MCE-18 : 70.875
NPscore : 2.48
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 : 0.051
H-HT : 0.266
DILI : 0.055
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.125
FDAMDD : 0.879
Skin Sensitization : 0.015
Carcinogencity : 0.344
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.983
Bioconcentration Factor : 1.693
IGC50 : 3.905
LC50FM : 3.444
LC50DM : 4.357
NR-AR : 0.001
NR-AR-LBD: 0.001
NR-AhR : 0
NR-Aromatase : 0.002
NR-ER : 0.524
NR-ER-LBD : 0.83
NR-PPAR-gamma : 0.007
SR-ARE : 0.151
SR-ATAD5 : 0.002
SR-HSE : 0.003
SR-MMP : 0.397
SR-p53 : 0.013
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 : 0
EXCRETION
CL : 18.386
t1/2 : 0.033
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