Canonical Smiles : CC(C)(CCCC(CC(=O)OC)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O)O
Inchi Key : HYFHYPWGAURHIV-UHFFFAOYSA-N
IUPAC : 1-O-(4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl) 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
Pubchem ID : 3628
Smiles : CC(C)(CCCC(CC(=O)OC)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 545.26
Volume : 541.648
Density : 1.007
nHA : 10
nHD : 2
nRot : 11
nRing : 5
Max Ring : 20
nHet: 10
fChar : 0
nRig : 26
Flexibility : 0.423
Stereo Centers : 4
TPSA : 123.99
logS : -4.65
logP: 2.638
logD7.4 : 2.823
ABSORPTION
Caco-2 Permeability : -4.919
MDCK Permeability : 0.0000372126
Pgp-inhibitor : 0.997
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.535
F30% : 0.835
DISTRIBUTION
PPB : 0.479135
VD : 1.42
BBB Penetration : 0.629
Fu : 0.424973
METABOLISM
CYP 1A2 inhibitor : 0.036
CYP 1A2 substrate : 0.675
CYP 2C19 inhibitor : 0.109
CYP 2C19 substrate : 0.899
CYP 2C9 inhibitor : 0.249
CYP 2C9 substrate : 0.321
CYP 2D6 inhibitor : 0.816
CYP 2D6 substrate : 0.262
CYP 3A4 inhibitor : 0.946
CYP 3A4 substrate : 0.921
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MEDICINAL CHEMISTRY
QED : 0.448
SAscore : 4.98
Fsp : 0.655
MCE-18 : 148.75
NPscore : 2.02
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.083
H-HT : 0.647
DILI : 0.044
AMES Toxicity : 0.019
Rat Oral Acute Toxicity : 0.119
FDAMDD : 0.951
Skin Sensitization : 0.024
Carcinogencity : 0.741
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.075
Bioconcentration Factor : 0.508
IGC50 : 1.948
LC50FM : 2.762
LC50DM : 3.584
NR-AR : 0.006
NR-AR-LBD: 0.106
NR-AhR : 0.832
NR-Aromatase : 0.195
NR-ER : 0.122
NR-ER-LBD : 0.037
NR-PPAR-gamma : 0.01
SR-ARE : 0.526
SR-ATAD5 : 0.722
SR-HSE : 0.09
SR-MMP : 0.459
SR-p53 : 0.951
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 9.586
t1/2 : 0.1
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