Canonical Smiles : CCC1=CC2CCC3=C(CCN(C2)C1)C4=CC=CC=C4N3
Inchi Key : GWRGHAJVUZLGHL-OAHLLOKOSA-N
IUPAC : (15R)-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene
Pubchem ID : 21598353
Smiles : CCC1=CC2CCc3[nH]c4ccccc4c3CCN(C1)C2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 280.19
Volume : 311.766
Density : 0.899
nHA : 2
nHD : 1
nRot : 1
nRing : 4
Max Ring : 18
nHet: 2
fChar : 0
nRig : 22
Flexibility : 0.045
Stereo Centers : 2
TPSA : 19.03
logS : -3.149
logP: 3.963
logD7.4 : 3.612
ABSORPTION
Caco-2 Permeability : -5.032
MDCK Permeability : 0.0000189413
Pgp-inhibitor : 0.998
Pgp-substrate : 0.994
HIA : 0.004
F20% : 0.934
F30% : 0.174
DISTRIBUTION
PPB : 0.955461
VD : 4.144
BBB Penetration : 0.995
Fu : 0.0320424
METABOLISM
CYP 1A2 inhibitor : 0.568
CYP 1A2 substrate : 0.94
CYP 2C19 inhibitor : 0.546
CYP 2C19 substrate : 0.267
CYP 2C9 inhibitor : 0.054
CYP 2C9 substrate : 0.25
CYP 2D6 inhibitor : 0.984
CYP 2D6 substrate : 0.924
CYP 3A4 inhibitor : 0.228
CYP 3A4 substrate : 0.657
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MEDICINAL CHEMISTRY
QED : 0.784
SAscore : 4.586
Fsp : 0.474
MCE-18 : 66.5
NPscore : 0.128
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 : 0.754
H-HT : 0.938
DILI : 0.09
AMES Toxicity : 0.049
Rat Oral Acute Toxicity : 0.661
FDAMDD : 0.928
Skin Sensitization : 0.107
Carcinogencity : 0.913
Eye Corrosion : 0.003
Eye Irritation : 0.024
Respiratory Toxicity : 0.988
Bioconcentration Factor : 1.026
IGC50 : 2.689
LC50FM : 4.416
LC50DM : 5.63
NR-AR : 0.006
NR-AR-LBD: 0.004
NR-AhR : 0.857
NR-Aromatase : 0.259
NR-ER : 0.13
NR-ER-LBD : 0.159
NR-PPAR-gamma : 0.017
SR-ARE : 0.045
SR-ATAD5 : 0.01
SR-HSE : 0.525
SR-MMP : 0.116
SR-p53 : 0.017
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 7.614
t1/2 : 0.189
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