Canonical Smiles : CC1=C(C(=O)C(=C(C1=O)C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O)C
Inchi Key : LTVDFSLWFKLJDQ-IEOSBIPESA-N
IUPAC : 2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
Pubchem ID : 2734086
Smiles : CC1=C(C(=O)C(=C(C1=O)C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 446.38
Volume : 517.408
Density : 0.863
nHA : 3
nHD : 3
nRot : 14
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 7
Flexibility : 2
Stereo Centers : 3
TPSA : 60.69
logS : -4.61
logP: 8.567
logD7.4 : 5.714
ABSORPTION
Caco-2 Permeability : -4.745
MDCK Permeability : 0.0000104185
Pgp-inhibitor : 0.438
Pgp-substrate : 0.002
HIA : 0.005
F20% : 0.926
F30% : 0.979
DISTRIBUTION
PPB : 1.01221
VD : 5.597
BBB Penetration : 0.634
Fu : 0.0182531
METABOLISM
CYP 1A2 inhibitor : 0.144
CYP 1A2 substrate : 0.206
CYP 2C19 inhibitor : 0.491
CYP 2C19 substrate : 0.893
CYP 2C9 inhibitor : 0.472
CYP 2C9 substrate : 0.973
CYP 2D6 inhibitor : 0.77
CYP 2D6 substrate : 0.094
CYP 3A4 inhibitor : 0.747
CYP 3A4 substrate : 0.205
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MEDICINAL CHEMISTRY
QED : 0.252
SAscore : 4.01
Fsp : 0.724
MCE-18 : 30
NPscore : 1.245
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.015
H-HT : 0.156
DILI : 0.022
AMES Toxicity : 0.032
Rat Oral Acute Toxicity : 0.103
FDAMDD : 0.064
Skin Sensitization : 0.965
Carcinogencity : 0.036
Eye Corrosion : 0.056
Eye Irritation : 0.895
Respiratory Toxicity : 0.697
Bioconcentration Factor : 2.479
IGC50 : 5.394
LC50FM : 5.722
LC50DM : 6.17
NR-AR : 0.017
NR-AR-LBD: 0.012
NR-AhR : 0.063
NR-Aromatase : 0.753
NR-ER : 0.303
NR-ER-LBD : 0.402
NR-PPAR-gamma : 0.907
SR-ARE : 0.828
SR-ATAD5 : 0.004
SR-HSE : 0.744
SR-MMP : 0.969
SR-p53 : 0.889
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 9.55
t1/2 : 0.083
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