Canonical Smiles : CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)OCCNC(=O)CC2=C(N(C3=C2C=C(C=C3)OC)C(=O)C4=CC=C(C=C4)Cl)C)C)C
Inchi Key : GIJZHRLBXSXVIO-NZORCCBFSA-N
IUPAC : 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
Pubchem ID : 24824244
Smiles : COc1ccc2c(c1)c(CC(=O)NCCOC(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 682.32
Volume : 725.075
Density : 0.941
nHA : 7
nHD : 1
nRot : 15
nRing : 4
Max Ring : 9
nHet: 8
fChar : 0
nRig : 29
Flexibility : 0.517
Stereo Centers : 0
TPSA : 86.63
logS : -5.903
logP: 8.282
logD7.4 : 4.624
ABSORPTION
Caco-2 Permeability : -5.389
MDCK Permeability : 0.0000223113
Pgp-inhibitor : 1
Pgp-substrate : 0.328
HIA : 0.006
F20% : 0.949
F30% : 0.751
DISTRIBUTION
PPB : 1.00957
VD : 0.955
BBB Penetration : 0.017
Fu : 0.0102655
METABOLISM
CYP 1A2 inhibitor : 0.233
CYP 1A2 substrate : 0.965
CYP 2C19 inhibitor : 0.892
CYP 2C19 substrate : 0.915
CYP 2C9 inhibitor : 0.939
CYP 2C9 substrate : 0.947
CYP 2D6 inhibitor : 0.954
CYP 2D6 substrate : 0.918
CYP 3A4 inhibitor : 0.963
CYP 3A4 substrate : 0.924
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MEDICINAL CHEMISTRY
QED : 0.089
SAscore : 3.369
Fsp : 0.341
MCE-18 : 64.364
NPscore : 0.332
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.656
H-HT : 0.472
DILI : 0.432
AMES Toxicity : 0.915
Rat Oral Acute Toxicity : 0.195
FDAMDD : 0.967
Skin Sensitization : 0.93
Carcinogencity : 0.325
Eye Corrosion : 0.003
Eye Irritation : 0.005
Respiratory Toxicity : 0.684
Bioconcentration Factor : 1.142
IGC50 : 5.344
LC50FM : 5.955
LC50DM : 6.491
NR-AR : 0.042
NR-AR-LBD: 0.209
NR-AhR : 0.752
NR-Aromatase : 0.882
NR-ER : 0.491
NR-ER-LBD : 0.735
NR-PPAR-gamma : 0.924
SR-ARE : 0.939
SR-ATAD5 : 0.627
SR-HSE : 0.859
SR-MMP : 0.896
SR-p53 : 0.976
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 2
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 3
FAF-Drugs4 Rule : 5
EXCRETION
CL : 1.786
t1/2 : 0.125
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