Canonical Smiles : CC1CC(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)(C(C)O)O
Inchi Key : FMWJEBGSMAOQNN-UHFFFAOYSA-N
IUPAC : 4,7-dihydroxy-4-(1-hydroxyethyl)-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
Pubchem ID : 114912
Smiles : CC1CC(O)(C(C)O)C(=O)OC2CCN3CC=C(COC(=O)C1(C)O)C23
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 369.18
Volume : 358.834
Density : 1.029
nHA : 8
nHD : 3
nRot : 1
nRing : 3
Max Ring : 16
nHet: 8
fChar : 0
nRig : 21
Flexibility : 0.048
Stereo Centers : 6
TPSA : 116.53
logS : -1.719
logP: 0.874
logD7.4 : 0.751
ABSORPTION
Caco-2 Permeability : -5.448
MDCK Permeability : 0.000256799
Pgp-inhibitor : 0.001
Pgp-substrate : 0.035
HIA : 0.965
F20% : 0.767
F30% : 0.966
DISTRIBUTION
PPB : 0.338013
VD : 1.042
BBB Penetration : 0.658
Fu : 0.672521
METABOLISM
CYP 1A2 inhibitor : 0.011
CYP 1A2 substrate : 0.077
CYP 2C19 inhibitor : 0.014
CYP 2C19 substrate : 0.423
CYP 2C9 inhibitor : 0.003
CYP 2C9 substrate : 0.123
CYP 2D6 inhibitor : 0.014
CYP 2D6 substrate : 0.268
CYP 3A4 inhibitor : 0.034
CYP 3A4 substrate : 0.341
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MEDICINAL CHEMISTRY
QED : 0.413
SAscore : 5.434
Fsp : 0.778
MCE-18 : 60.375
NPscore : 2.266
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.01
H-HT : 0.06
DILI : 0.478
AMES Toxicity : 0.029
Rat Oral Acute Toxicity : 0.752
FDAMDD : 0.62
Skin Sensitization : 0.032
Carcinogencity : 0.97
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.732
Bioconcentration Factor : 0.373
IGC50 : 1.668
LC50FM : 3.515
LC50DM : 4.236
NR-AR : 0.032
NR-AR-LBD: 0.17
NR-AhR : 0.015
NR-Aromatase : 0.058
NR-ER : 0.084
NR-ER-LBD : 0.37
NR-PPAR-gamma : 0.019
SR-ARE : 0.654
SR-ATAD5 : 0.656
SR-HSE : 0.018
SR-MMP : 0.129
SR-p53 : 0.875
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.772
t1/2 : 0.452
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