Canonical Smiles : Cc(C)C1C(=O)Oc2Ccn3C2C(=Cc3)Coc(=O)C(C1(C)O)(C)O
Inchi Key : Soodlzhddsgrkl-Fooxyvkasa-N
IUPAC : (1R,4R,5R,6R,16R)-5,6-Dihydroxy-5,6-Dimethyl-4-Propan-2-Yl-2,8-Dioxa-13-Azatricyclo[8.5.1.013,16]Hexadec-10-Ene-3,7-Dione
Pubchem ID : 119040
Smiles : CC(C)C1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 353.18
Volume : 350.044
Density : 1.009
nHA : 7
nHD : 2
nRot : 1
nRing : 3
Max Ring : 15
nHet: 7
fChar : 0
nRig : 20
Flexibility : 0.05
Stereo Centers : 5
TPSA : 96.3
logS : -2.279
logP: 1.434
logD7.4 : 1.12
ABSORPTION
Caco-2 Permeability : -5.131
MDCK Permeability : 0.000173841
Pgp-inhibitor : 0.015
Pgp-substrate : 0.01
HIA : 0.124
F20% : 0.175
F30% : 0.932
DISTRIBUTION
PPB : 0.322741
VD : 1.029
BBB Penetration : 0.807
Fu : 0.722844
METABOLISM
CYP 1A2 inhibitor : 0.026
CYP 1A2 substrate : 0.085
CYP 2C19 inhibitor : 0.024
CYP 2C19 substrate : 0.685
CYP 2C9 inhibitor : 0.015
CYP 2C9 substrate : 0.093
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.201
CYP 3A4 inhibitor : 0.084
CYP 3A4 substrate : 0.496
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MEDICINAL CHEMISTRY
QED : 0.515
SAscore : 5.163
Fsp : 0.778
MCE-18 : 58.938
NPscore : 2.392
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 : 0.011
H-HT : 0.073
DILI : 0.677
AMES Toxicity : 0.029
Rat Oral Acute Toxicity : 0.673
FDAMDD : 0.277
Skin Sensitization : 0.042
Carcinogencity : 0.966
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.93
Bioconcentration Factor : 0.436
IGC50 : 2.012
LC50FM : 4.113
LC50DM : 3.779
NR-AR : 0.011
NR-AR-LBD: 0.008
NR-AhR : 0.019
NR-Aromatase : 0.035
NR-ER : 0.077
NR-ER-LBD : 0.077
NR-PPAR-gamma : 0.013
SR-ARE : 0.217
SR-ATAD5 : 0.059
SR-HSE : 0.015
SR-MMP : 0.106
SR-p53 : 0.798
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 : 6.16
t1/2 : 0.161
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