Canonical Smiles : CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=C4C=C(C=C5)OC
Inchi Key : DTDADHMBRZKXSC-GKASHWOUSA-N
IUPAC : methyl (1S,15S,16S,20S)-7-methoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate
Pubchem ID : 251575
Smiles : COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccc(OC)cc45)C3CC12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 382.19
Volume : 387.622
Density : 0.986
nHA : 6
nHD : 1
nRot : 3
nRing : 5
Max Ring : 21
nHet: 6
fChar : 0
nRig : 26
Flexibility : 0.115
Stereo Centers : 4
TPSA : 63.79
logS : -3.345
logP: 3.388
logD7.4 : 3.212
ABSORPTION
Caco-2 Permeability : -4.891
MDCK Permeability : 0.0000154637
Pgp-inhibitor : 0.316
Pgp-substrate : 0.001
HIA : 0.007
F20% : 0.007
F30% : 0.069
DISTRIBUTION
PPB : 0.871733
VD : 1.7
BBB Penetration : 0.993
Fu : 0.11631
METABOLISM
CYP 1A2 inhibitor : 0.765
CYP 1A2 substrate : 0.954
CYP 2C19 inhibitor : 0.483
CYP 2C19 substrate : 0.912
CYP 2C9 inhibitor : 0.229
CYP 2C9 substrate : 0.485
CYP 2D6 inhibitor : 0.935
CYP 2D6 substrate : 0.908
CYP 3A4 inhibitor : 0.885
CYP 3A4 substrate : 0.918
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MEDICINAL CHEMISTRY
QED : 0.809
SAscore : 3.979
Fsp : 0.5
MCE-18 : 94.091
NPscore : 1.266
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.948
H-HT : 0.493
DILI : 0.112
AMES Toxicity : 0.831
Rat Oral Acute Toxicity : 0.951
FDAMDD : 0.963
Skin Sensitization : 0.109
Carcinogencity : 0.969
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.974
Bioconcentration Factor : 0.866
IGC50 : 3.466
LC50FM : 4.84
LC50DM : 6.316
NR-AR : 0.008
NR-AR-LBD: 0.007
NR-AhR : 0.937
NR-Aromatase : 0.004
NR-ER : 0.082
NR-ER-LBD : 0.506
NR-PPAR-gamma : 0.005
SR-ARE : 0.119
SR-ATAD5 : 0.01
SR-HSE : 0.376
SR-MMP : 0.512
SR-p53 : 0.354
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 : 4.938
t1/2 : 0.225
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