Canonical Smiles : CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)N)C)CO)N
Inchi Key : ZCBATDUBXUJVRC-UHFFFAOYSA-N
IUPAC : [3-amino-17-(1-aminoethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanol
Pubchem ID : 541652
Smiles : CC(N)C1CCC2C3CC=C4CC(N)CCC4(C)C3CCC12CO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 332.28
Volume : 365.694
Density : 0.909
nHA : 3
nHD : 5
nRot : 2
nRing : 4
Max Ring : 17
nHet: 3
fChar : 0
nRig : 20
Flexibility : 0.1
Stereo Centers : 8
TPSA : 72.27
logS : -2.724
logP: 2.725
logD7.4 : 2.467
ABSORPTION
Caco-2 Permeability : -5.423
MDCK Permeability : 0.00000755778
Pgp-inhibitor : 0.021
Pgp-substrate : 0.002
HIA : 0.041
F20% : 0.005
F30% : 0.027
DISTRIBUTION
PPB : 0.700215
VD : 0.642
BBB Penetration : 0.503
Fu : 0.194799
METABOLISM
CYP 1A2 inhibitor : 0.062
CYP 1A2 substrate : 0.079
CYP 2C19 inhibitor : 0.019
CYP 2C19 substrate : 0.646
CYP 2C9 inhibitor : 0.044
CYP 2C9 substrate : 0.018
CYP 2D6 inhibitor : 0.852
CYP 2D6 substrate : 0.896
CYP 3A4 inhibitor : 0.52
CYP 3A4 substrate : 0.275
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MEDICINAL CHEMISTRY
QED : 0.68
SAscore : 4.679
Fsp : 0.905
MCE-18 : 68.75
NPscore : 2.941
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.27
H-HT : 0.315
DILI : 0.059
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.202
FDAMDD : 0.901
Skin Sensitization : 0.032
Carcinogencity : 0.301
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.968
Bioconcentration Factor : 0.946
IGC50 : 3.083
LC50FM : 3.112
LC50DM : 4.392
NR-AR : 0.024
NR-AR-LBD: 0.011
NR-AhR : 0
NR-Aromatase : 0.238
NR-ER : 0.142
NR-ER-LBD : 0.625
NR-PPAR-gamma : 0.004
SR-ARE : 0.234
SR-ATAD5 : 0.011
SR-HSE : 0.214
SR-MMP : 0.877
SR-p53 : 0.032
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 : 14.614
t1/2 : 0.067
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