Canonical Smiles : CC=C1C(CC2C1(CCC3C2CC=C4C3(CC(C(C4)N(C)C)O)C)C)O
Inchi Key : LWZNDYKDUGVSBN-OWURWKMOSA-N
IUPAC : (2R,3R,8R,9S,10R,13S,14S,16R,17Z)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,16-diol
Pubchem ID : 102093814
Smiles : CC=C1C(CC2C1(CCC3C2CC=C4C3(CC(C(C4)N(C)C)O)C)C)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 359.28
Volume : 395.443
Density : 0.909
nHA : 3
nHD : 2
nRot : 1
nRing : 4
Max Ring : 17
nHet: 3
fChar : 0
nRig : 21
Flexibility : 0.048
Stereo Centers : 8
TPSA : 43.7
logS : -4.239
logP: 3.858
logD7.4 : 4.155
ABSORPTION
Caco-2 Permeability : -4.767
MDCK Permeability : 0.00000912899
Pgp-inhibitor : 0.002
Pgp-substrate : 0.003
HIA : 0.035
F20% : 0.042
F30% : 0.019
DISTRIBUTION
PPB : 0.678936
VD : 1.687
BBB Penetration : 0.892
Fu : 0.322886
METABOLISM
CYP 1A2 inhibitor : 0.024
CYP 1A2 substrate : 0.247
CYP 2C19 inhibitor : 0.02
CYP 2C19 substrate : 0.972
CYP 2C9 inhibitor : 0.033
CYP 2C9 substrate : 0.161
CYP 2D6 inhibitor : 0.848
CYP 2D6 substrate : 0.893
CYP 3A4 inhibitor : 0.108
CYP 3A4 substrate : 0.776
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MEDICINAL CHEMISTRY
QED : 0.701
SAscore : 4.929
Fsp : 0.826
MCE-18 : 72
NPscore : 2.781
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.234
DILI : 0.039
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.177
FDAMDD : 0.858
Skin Sensitization : 0.01
Carcinogencity : 0.868
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.977
Bioconcentration Factor : 0.889
IGC50 : 2.482
LC50FM : 3.178
LC50DM : 4.827
NR-AR : 0.006
NR-AR-LBD: 0.002
NR-AhR : 0
NR-Aromatase : 0.005
NR-ER : 0.519
NR-ER-LBD : 0.635
NR-PPAR-gamma : 0.006
SR-ARE : 0.075
SR-ATAD5 : 0.005
SR-HSE : 0.015
SR-MMP : 0.82
SR-p53 : 0.008
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 : 16.13
t1/2 : 0.04
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