Canonical Smiles : Coc(=O)C1=C2Cc3C4=C(Ccn3C(C2=Cn=C1)Co)C5=Cc=Cc=C5N4
Inchi Key : Sizfhmvdxzluer-Uhfffaoysa-N
IUPAC : Methyl 14-(Hydroxymethyl)-3,13,17-Triazapentacyclo[11.8.0.02,10.04,9.015,20]Henicosa-2(10),4,6,8,15,17,19-Heptaene-19-Carboxylate
Pubchem ID : 73657079
Smiles : COC(=O)c1cncc2c1CC1c3[nH]c4ccccc4c3CCN1C2CO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 363.16
Volume : 367.259
Density : 0.989
nHA : 6
nHD : 2
nRot : 3
nRing : 5
Max Ring : 21
nHet: 6
fChar : 0
nRig : 26
Flexibility : 0.115
Stereo Centers : 2
TPSA : 78.45
logS : -1.663
logP: 2.198
logD7.4 : 2.008
ABSORPTION
Caco-2 Permeability : -4.967
MDCK Permeability : 0.0000119076
Pgp-inhibitor : 0.015
Pgp-substrate : 0.095
HIA : 0.624
F20% : 0.015
F30% : 0.008
DISTRIBUTION
PPB : 0.881234
VD : 2.065
BBB Penetration : 0.894
Fu : 0.0914271
METABOLISM
CYP 1A2 inhibitor : 0.774
CYP 1A2 substrate : 0.967
CYP 2C19 inhibitor : 0.267
CYP 2C19 substrate : 0.755
CYP 2C9 inhibitor : 0.053
CYP 2C9 substrate : 0.744
CYP 2D6 inhibitor : 0.306
CYP 2D6 substrate : 0.909
CYP 3A4 inhibitor : 0.901
CYP 3A4 substrate : 0.924
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MEDICINAL CHEMISTRY
QED : 0.684
SAscore : 3.655
Fsp : 0.333
MCE-18 : 87.286
NPscore : 0.527
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 : 0.86
H-HT : 0.426
DILI : 0.663
AMES Toxicity : 0.038
Rat Oral Acute Toxicity : 0.847
FDAMDD : 0.965
Skin Sensitization : 0.096
Carcinogencity : 0.305
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.971
Bioconcentration Factor : 0.367
IGC50 : 2.814
LC50FM : 3.857
LC50DM : 5.003
NR-AR : 0.002
NR-AR-LBD: 0.002
NR-AhR : 0.945
NR-Aromatase : 0.021
NR-ER : 0.063
NR-ER-LBD : 0.207
NR-PPAR-gamma : 0.005
SR-ARE : 0.121
SR-ATAD5 : 0.006
SR-HSE : 0.021
SR-MMP : 0.204
SR-p53 : 0.026
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 : 2
EXCRETION
CL : 9.633
t1/2 : 0.566
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