Canonical Smiles : Cc1Cn(C(=O)Cccn2C(=Cn=N2)Coc1Cn(C)C(=O)Oc3=Cc=C(C=C3)C)C(C)Co
Inchi Key : Yrbtuibmtxmqgx-Ipjjnnnssa-N
IUPAC : (4-Methylphenyl) N-[[(8S,9R)-6-[(2S)-1-Hydroxypropan-2-Yl]-8-Methyl-5-Oxo-10-Oxa-1,6,14,15-Tetrazabicyclo[10.3.0]Pentadeca-12,14-Dien-9-Yl]Methyl]-N-Methylcarbamate
Pubchem ID : 44492054
Smiles : Cc1ccc(OC(=O)N(C)CC2OCc3cnnn3CCCC(=O)N(C(C)CO)CC2C)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 473.26
Volume : 478.47
Density : 0.989
nHA : 10
nHD : 1
nRot : 7
nRing : 3
Max Ring : 15
nHet: 10
fChar : 0
nRig : 24
Flexibility : 0.292
Stereo Centers : 3
TPSA : 110.02
logS : -1.35
logP: 1.33
logD7.4 : 1.4
ABSORPTION
Caco-2 Permeability : -4.99
MDCK Permeability : 0.0000123428
Pgp-inhibitor : 0.127
Pgp-substrate : 0.03
HIA : 0.036
F20% : 0.974
F30% : 0.986
DISTRIBUTION
PPB : 0.659776
VD : 0.604
BBB Penetration : 0.233
Fu : 0.37988
METABOLISM
CYP 1A2 inhibitor : 0.016
CYP 1A2 substrate : 0.108
CYP 2C19 inhibitor : 0.138
CYP 2C19 substrate : 0.903
CYP 2C9 inhibitor : 0.115
CYP 2C9 substrate : 0.366
CYP 2D6 inhibitor : 0.057
CYP 2D6 substrate : 0.332
CYP 3A4 inhibitor : 0.381
CYP 3A4 substrate : 0.798
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MEDICINAL CHEMISTRY
QED : 0.709
SAscore : 4.274
Fsp : 0.583
MCE-18 : 67.368
NPscore : -0.714
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.11
H-HT : 0.623
DILI : 0.444
AMES Toxicity : 0.191
Rat Oral Acute Toxicity : 0.19
FDAMDD : 0.379
Skin Sensitization : 0.236
Carcinogencity : 0.96
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.02
Bioconcentration Factor : 0.454
IGC50 : 2.908
LC50FM : 4.163
LC50DM : 5.256
NR-AR : 0.133
NR-AR-LBD: 0.017
NR-AhR : 0.028
NR-Aromatase : 0.093
NR-ER : 0.227
NR-ER-LBD : 0.445
NR-PPAR-gamma : 0.006
SR-ARE : 0.674
SR-ATAD5 : 0.004
SR-HSE : 0.009
SR-MMP : 0.042
SR-p53 : 0.007
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.589
t1/2 : 0.554
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