Canonical Smiles : CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NCC(=O)NC(C(=O)N3CCCC3C(=O)N1)CO)CC4=CC=C(C=C4)O)CC(C)C
Inchi Key : JXSBDUVWEXYABO-UHFFFAOYSA-N
IUPAC : 15-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-3,6-bis(2-methylpropyl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone
Pubchem ID : 85632473
Smiles : CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NCC(=O)NC(C(=O)N3CCCC3C(=O)N1)CO)CC4=CC=C(C=C4)O)CC(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 727.39
Volume : 726.711
Density : 1.001
nHA : 16
nHD : 7
nRot : 7
nRing : 4
Max Ring : 27
nHet: 16
fChar : 0
nRig : 42
Flexibility : 0.167
Stereo Centers : 6
TPSA : 226.58
logS : -3.586
logP: 1.23
logD7.4 : 1.72
ABSORPTION
Caco-2 Permeability : -6.678
MDCK Permeability : 0.0000105586
Pgp-inhibitor : 0.858
Pgp-substrate : 0.448
HIA : 0.973
F20% : 0.89
F30% : 0.974
DISTRIBUTION
PPB : 0.343079
VD : 0.321
BBB Penetration : 0.016
Fu : 0.531826
METABOLISM
CYP 1A2 inhibitor : 0
CYP 1A2 substrate : 0.018
CYP 2C19 inhibitor : 0.048
CYP 2C19 substrate : 0.048
CYP 2C9 inhibitor : 0.198
CYP 2C9 substrate : 0.705
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.093
CYP 3A4 inhibitor : 0.447
CYP 3A4 substrate : 0.031
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MEDICINAL CHEMISTRY
QED : 0.184
SAscore : 5.121
Fsp : 0.639
MCE-18 : 106.661
NPscore : 0.988
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 : 0.007
H-HT : 0.895
DILI : 0.052
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.972
FDAMDD : 0.052
Skin Sensitization : 0.055
Carcinogencity : 0.006
Eye Corrosion : 0.003
Eye Irritation : 0.003
Respiratory Toxicity : 0.005
Bioconcentration Factor : 0.293
IGC50 : 2.389
LC50FM : 3.057
LC50DM : 5.255
NR-AR : 0.324
NR-AR-LBD: 0.023
NR-AhR : 0.024
NR-Aromatase : 0.012
NR-ER : 0.405
NR-ER-LBD : 0.07
NR-PPAR-gamma : 0.592
SR-ARE : 0.62
SR-ATAD5 : 0.012
SR-HSE : 0.014
SR-MMP : 0.324
SR-p53 : 0.059
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 : 2.141
t1/2 : 0.756
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