Canonical Smiles : CCC1CN(C2CC3=C(C(=O)CC1C2C(=O)OC)NC4=CC=CC=C34)C
Inchi Key : FFVRRQMGGGTQRH-DTPILHQWSA-N
IUPAC : methyl (1S,14S,15S,18S)-15-ethyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
Pubchem ID : 12309360
Smiles : CCC1CN(C)C2Cc3c([nH]c4ccccc34)C(=O)CC1C2C(=O)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 354.19
Volume : 370.092
Density : 0.957
nHA : 5
nHD : 1
nRot : 3
nRing : 4
Max Ring : 17
nHet: 5
fChar : 0
nRig : 23
Flexibility : 0.13
Stereo Centers : 4
TPSA : 62.4
logS : -4.145
logP: 3.359
logD7.4 : 3.083
ABSORPTION
Caco-2 Permeability : -4.765
MDCK Permeability : 0.0000150651
Pgp-inhibitor : 0.781
Pgp-substrate : 0.002
HIA : 0.003
F20% : 0.005
F30% : 0.005
DISTRIBUTION
PPB : 0.435962
VD : 2.044
BBB Penetration : 0.974
Fu : 0.587136
METABOLISM
CYP 1A2 inhibitor : 0.388
CYP 1A2 substrate : 0.861
CYP 2C19 inhibitor : 0.213
CYP 2C19 substrate : 0.952
CYP 2C9 inhibitor : 0.069
CYP 2C9 substrate : 0.486
CYP 2D6 inhibitor : 0.874
CYP 2D6 substrate : 0.888
CYP 3A4 inhibitor : 0.672
CYP 3A4 substrate : 0.893
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MEDICINAL CHEMISTRY
QED : 0.842
SAscore : 4.586
Fsp : 0.524
MCE-18 : 79.062
NPscore : 1.331
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.252
H-HT : 0.39
DILI : 0.235
AMES Toxicity : 0.018
Rat Oral Acute Toxicity : 0.805
FDAMDD : 0.927
Skin Sensitization : 0.13
Carcinogencity : 0.133
Eye Corrosion : 0.004
Eye Irritation : 0.015
Respiratory Toxicity : 0.974
Bioconcentration Factor : 0.586
IGC50 : 4.06
LC50FM : 4.969
LC50DM : 6.148
NR-AR : 0.003
NR-AR-LBD: 0.002
NR-AhR : 0.561
NR-Aromatase : 0.003
NR-ER : 0.102
NR-ER-LBD : 0.288
NR-PPAR-gamma : 0.002
SR-ARE : 0.037
SR-ATAD5 : 0.01
SR-HSE : 0.206
SR-MMP : 0.127
SR-p53 : 0.014
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 11.687
t1/2 : 0.273
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