Canonical Smiles : COC1CC=C2CCN3C2(C1)C(=CC(=O)OC)C4(CC4C3)C(=O)OC
Inchi Key : IXPXIZDMHJVFFO-KQPHXEKPSA-N
IUPAC : methyl (1R,3S,11R,13R,14E)-3-methoxy-14-(2-methoxy-2-oxoethylidene)-9-azatetracyclo[7.5.0.01,6.011,13]tetradec-5-ene-13-carboxylate
Pubchem ID : 101691088
Smiles : COC1CC=C2CCN3C2(C1)C(=CC(=O)OC)C4(CC4C3)C(=O)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 347.17
Volume : 347.356
Density : 0.999
nHA : 6
nHD : 0
nRot : 5
nRing : 4
Max Ring : 14
nHet: 6
fChar : 0
nRig : 20
Flexibility : 0.25
Stereo Centers : 4
TPSA : 65.07
logS : -2.447
logP: 1.602
logD7.4 : 1.615
ABSORPTION
Caco-2 Permeability : -4.775
MDCK Permeability : 0.0000295286
Pgp-inhibitor : 0.389
Pgp-substrate : 0.003
HIA : 0.008
F20% : 0.105
F30% : 0.023
DISTRIBUTION
PPB : 0.365157
VD : 0.841
BBB Penetration : 0.912
Fu : 0.589871
METABOLISM
CYP 1A2 inhibitor : 0.006
CYP 1A2 substrate : 0.833
CYP 2C19 inhibitor : 0.128
CYP 2C19 substrate : 0.942
CYP 2C9 inhibitor : 0.099
CYP 2C9 substrate : 0.138
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.302
CYP 3A4 inhibitor : 0.261
CYP 3A4 substrate : 0.94
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MEDICINAL CHEMISTRY
QED : 0.437
SAscore : 5.252
Fsp : 0.684
MCE-18 : 90.625
NPscore : 1.895
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.01
H-HT : 0.345
DILI : 0.038
AMES Toxicity : 0.328
Rat Oral Acute Toxicity : 0.352
FDAMDD : 0.708
Skin Sensitization : 0.008
Carcinogencity : 0.927
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.918
Bioconcentration Factor : 0.017
IGC50 : 2.625
LC50FM : 2.854
LC50DM : 4.022
NR-AR : 0.012
NR-AR-LBD: 0.163
NR-AhR : 0.032
NR-Aromatase : 0.333
NR-ER : 0.082
NR-ER-LBD : 0.645
NR-PPAR-gamma : 0.018
SR-ARE : 0.513
SR-ATAD5 : 0.357
SR-HSE : 0.125
SR-MMP : 0.027
SR-p53 : 0.845
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.969
t1/2 : 0.457
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