Canonical Smiles : CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O
Inchi Key : FCEVNJIUIMLVML-DVZMFYIRSA-N
IUPAC : (1R,4E,7S,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
Pubchem ID : 6438237
Smiles : C=C1CC(=CC)C(=O)OC2CCN3CC=C(COC(=O)C1(C)O)C23
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 333.16
Volume : 335.98
Density : 0.992
nHA : 6
nHD : 1
nRot : 0
nRing : 3
Max Ring : 16
nHet: 6
fChar : 0
nRig : 23
Flexibility : 0
Stereo Centers : 3
TPSA : 76.07
logS : -2.488
logP: 1.562
logD7.4 : 1.595
ABSORPTION
Caco-2 Permeability : -4.653
MDCK Permeability : 0.0000567403
Pgp-inhibitor : 0.002
Pgp-substrate : 0.001
HIA : 0.066
F20% : 0.926
F30% : 0.926
DISTRIBUTION
PPB : 0.429754
VD : 1.226
BBB Penetration : 0.863
Fu : 0.691462
METABOLISM
CYP 1A2 inhibitor : 0.039
CYP 1A2 substrate : 0.117
CYP 2C19 inhibitor : 0.065
CYP 2C19 substrate : 0.616
CYP 2C9 inhibitor : 0.041
CYP 2C9 substrate : 0.096
CYP 2D6 inhibitor : 0.089
CYP 2D6 substrate : 0.235
CYP 3A4 inhibitor : 0.296
CYP 3A4 substrate : 0.634
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MEDICINAL CHEMISTRY
QED : 0.407
SAscore : 5.131
Fsp : 0.556
MCE-18 : 51.429
NPscore : 2.861
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.013
H-HT : 0.052
DILI : 0.784
AMES Toxicity : 0.426
Rat Oral Acute Toxicity : 0.938
FDAMDD : 0.881
Skin Sensitization : 0.237
Carcinogencity : 0.946
Eye Corrosion : 0.006
Eye Irritation : 0.023
Respiratory Toxicity : 0.889
Bioconcentration Factor : 0.448
IGC50 : 2.573
LC50FM : 4.591
LC50DM : 4.192
NR-AR : 0.007
NR-AR-LBD: 0.077
NR-AhR : 0.013
NR-Aromatase : 0.018
NR-ER : 0.083
NR-ER-LBD : 0.267
NR-PPAR-gamma : 0.013
SR-ARE : 0.648
SR-ATAD5 : 0.031
SR-HSE : 0.168
SR-MMP : 0.028
SR-p53 : 0.868
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 6.256
t1/2 : 0.459
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