Canonical Smiles : CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC=CC=C45
Inchi Key : GRTOGORTSDXSFK-XJTZBENFSA-N
IUPAC : methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
Pubchem ID : 441975
Smiles : COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 352.18
Volume : 361.535
Density : 0.974
nHA : 5
nHD : 1
nRot : 2
nRing : 5
Max Ring : 21
nHet: 5
fChar : 0
nRig : 26
Flexibility : 0.077
Stereo Centers : 4
TPSA : 54.56
logS : -3.287
logP: 3.394
logD7.4 : 3.147
ABSORPTION
Caco-2 Permeability : -4.856
MDCK Permeability : 0.0000140908
Pgp-inhibitor : 0.017
Pgp-substrate : 0.001
HIA : 0.006
F20% : 0.006
F30% : 0.056
DISTRIBUTION
PPB : 0.855007
VD : 2.153
BBB Penetration : 0.993
Fu : 0.113951
METABOLISM
CYP 1A2 inhibitor : 0.668
CYP 1A2 substrate : 0.943
CYP 2C19 inhibitor : 0.475
CYP 2C19 substrate : 0.85
CYP 2C9 inhibitor : 0.191
CYP 2C9 substrate : 0.256
CYP 2D6 inhibitor : 0.942
CYP 2D6 substrate : 0.894
CYP 3A4 inhibitor : 0.863
CYP 3A4 substrate : 0.914
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MEDICINAL CHEMISTRY
QED : 0.801
SAscore : 3.936
Fsp : 0.476
MCE-18 : 91.419
NPscore : 1.406
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.911
H-HT : 0.6
DILI : 0.07
AMES Toxicity : 0.754
Rat Oral Acute Toxicity : 0.957
FDAMDD : 0.959
Skin Sensitization : 0.098
Carcinogencity : 0.972
Eye Corrosion : 0.003
Eye Irritation : 0.013
Respiratory Toxicity : 0.976
Bioconcentration Factor : 0.607
IGC50 : 2.7
LC50FM : 4.274
LC50DM : 6.109
NR-AR : 0.005
NR-AR-LBD: 0.004
NR-AhR : 0.919
NR-Aromatase : 0.004
NR-ER : 0.078
NR-ER-LBD : 0.478
NR-PPAR-gamma : 0.005
SR-ARE : 0.061
SR-ATAD5 : 0.006
SR-HSE : 0.355
SR-MMP : 0.503
SR-p53 : 0.119
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 4.723
t1/2 : 0.18
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