Canonical Smiles : CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)N
Inchi Key : CJBJHOAVZSMMDJ-HEXNFIEUSA-N
IUPAC : [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Pubchem ID : 213039
Smiles : CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 547.24
Volume : 535.898
Density : 1.021
nHA : 10
nHD : 4
nRot : 13
nRing : 4
Max Ring : 8
nHet: 11
fChar : 0
nRig : 24
Flexibility : 0.542
Stereo Centers : 5
TPSA : 140.42
logS : -4.136
logP: 2.63
logD7.4 : 2.838
ABSORPTION
Caco-2 Permeability : -5.143
MDCK Permeability : 0.0000823389
Pgp-inhibitor : 0.141
Pgp-substrate : 0.274
HIA : 0.014
F20% : 0.002
F30% : 0.003
DISTRIBUTION
PPB : 0.957713
VD : 0.575
BBB Penetration : 0.061
Fu : 0.0376052
METABOLISM
CYP 1A2 inhibitor : 0.011
CYP 1A2 substrate : 0.07
CYP 2C19 inhibitor : 0.452
CYP 2C19 substrate : 0.363
CYP 2C9 inhibitor : 0.864
CYP 2C9 substrate : 0.726
CYP 2D6 inhibitor : 0.035
CYP 2D6 substrate : 0.414
CYP 3A4 inhibitor : 0.918
CYP 3A4 substrate : 0.77
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MEDICINAL CHEMISTRY
QED : 0.364
SAscore : 3.971
Fsp : 0.519
MCE-18 : 85.61
NPscore : 0.117
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.168
H-HT : 0.951
DILI : 0.986
AMES Toxicity : 0.153
Rat Oral Acute Toxicity : 0.54
FDAMDD : 0.156
Skin Sensitization : 0.023
Carcinogencity : 0.794
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.011
Bioconcentration Factor : 0.843
IGC50 : 4.153
LC50FM : 4.991
LC50DM : 6.494
NR-AR : 0.008
NR-AR-LBD: 0.013
NR-AhR : 0.05
NR-Aromatase : 0.939
NR-ER : 0.225
NR-ER-LBD : 0.051
NR-PPAR-gamma : 0.023
SR-ARE : 0.56
SR-ATAD5 : 0.013
SR-HSE : 0.028
SR-MMP : 0.624
SR-p53 : 0.023
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 6.751
t1/2 : 0.083
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