Canonical Smiles : CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O
Inchi Key : NCDNCNXCDXHOMX-XGKFQTDJSA-N
IUPAC : 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Pubchem ID : 392622
Smiles : CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 720.31
Volume : 726.958
Density : 0.991
nHA : 11
nHD : 4
nRot : 22
nRing : 4
Max Ring : 6
nHet: 13
fChar : 0
nRig : 25
Flexibility : 0.88
Stereo Centers : 4
TPSA : 145.78
logS : -4.677
logP: 4.5
logD7.4 : 4.592
ABSORPTION
Caco-2 Permeability : -5.228
MDCK Permeability : 0.000103811
Pgp-inhibitor : 0.991
Pgp-substrate : 0.684
HIA : 0.961
F20% : 0.007
F30% : 0.496
DISTRIBUTION
PPB : 0.973713
VD : 0.985
BBB Penetration : 0.019
Fu : 0.00740041
METABOLISM
CYP 1A2 inhibitor : 0.274
CYP 1A2 substrate : 0.589
CYP 2C19 inhibitor : 0.958
CYP 2C19 substrate : 0.318
CYP 2C9 inhibitor : 0.975
CYP 2C9 substrate : 0.179
CYP 2D6 inhibitor : 0.969
CYP 2D6 substrate : 0.734
CYP 3A4 inhibitor : 0.985
CYP 3A4 substrate : 0.917
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MEDICINAL CHEMISTRY
QED : 0.106
SAscore : 4.19
Fsp : 0.432
MCE-18 : 54
NPscore : -0.618
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.708
H-HT : 0.965
DILI : 0.978
AMES Toxicity : 0.023
Rat Oral Acute Toxicity : 0.245
FDAMDD : 0.871
Skin Sensitization : 0.031
Carcinogencity : 0.021
Eye Corrosion : 0.003
Eye Irritation : 0.003
Respiratory Toxicity : 0.239
Bioconcentration Factor : 0.781
IGC50 : 3.385
LC50FM : 6.097
LC50DM : 4.996
NR-AR : 0.001
NR-AR-LBD: 0.002
NR-AhR : 0.013
NR-Aromatase : 0.276
NR-ER : 0.245
NR-ER-LBD : 0.021
NR-PPAR-gamma : 0.944
SR-ARE : 0.597
SR-ATAD5 : 0.013
SR-HSE : 0.108
SR-MMP : 0.712
SR-p53 : 0.274
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 6.417
t1/2 : 0.368
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