Canonical Smiles : CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=C4C=CC(=C5)OC
Inchi Key : KXEMQEGRZWUKJS-RURTYGRKSA-N
IUPAC : methyl (1S,15S,16S,20S)-6-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 : 72313
Smiles : COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5cc(OC)ccc45)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 : -3.506
logP: 3.445
logD7.4 : 3.253
ABSORPTION
Caco-2 Permeability : -4.901
MDCK Permeability : 0.0000153266
Pgp-inhibitor : 0.347
Pgp-substrate : 0.001
HIA : 0.007
F20% : 0.006
F30% : 0.057
DISTRIBUTION
PPB : 0.881068
VD : 1.692
BBB Penetration : 0.992
Fu : 0.113786
METABOLISM
CYP 1A2 inhibitor : 0.76
CYP 1A2 substrate : 0.955
CYP 2C19 inhibitor : 0.491
CYP 2C19 substrate : 0.915
CYP 2C9 inhibitor : 0.222
CYP 2C9 substrate : 0.473
CYP 2D6 inhibitor : 0.928
CYP 2D6 substrate : 0.909
CYP 3A4 inhibitor : 0.867
CYP 3A4 substrate : 0.918
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MEDICINAL CHEMISTRY
QED : 0.809
SAscore : 3.992
Fsp : 0.5
MCE-18 : 94.091
NPscore : 1.307
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 : 0.953
H-HT : 0.499
DILI : 0.109
AMES Toxicity : 0.801
Rat Oral Acute Toxicity : 0.957
FDAMDD : 0.962
Skin Sensitization : 0.144
Carcinogencity : 0.97
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.973
Bioconcentration Factor : 0.828
IGC50 : 3.487
LC50FM : 4.892
LC50DM : 6.332
NR-AR : 0.008
NR-AR-LBD: 0.007
NR-AhR : 0.939
NR-Aromatase : 0.004
NR-ER : 0.08
NR-ER-LBD : 0.471
NR-PPAR-gamma : 0.005
SR-ARE : 0.107
SR-ATAD5 : 0.01
SR-HSE : 0.407
SR-MMP : 0.481
SR-p53 : 0.317
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 : 4.952
t1/2 : 0.211
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