Canonical Smiles : CC1=CCCC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C)C)C)(C)C
Inchi Key : IGABZIVJSNQMPZ-DWQNOKSTSA-N
IUPAC : (6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaenyl]-1,5,5-trimethylcyclohexene
Pubchem ID : 6441660
Smiles : CC1=CCCC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C)C)C)(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 538.45
Volume : 662.838
Density : 0.812
nHA : 0
nHD : 0
nRot : 14
nRing : 1
Max Ring : 6
nHet: 0
fChar : 0
nRig : 16
Flexibility : 0.875
Stereo Centers : 1
TPSA : 0
logS : -7.761
logP: 11.533
logD7.4 : 6.721
ABSORPTION
Caco-2 Permeability : -5.286
MDCK Permeability : 0.00000801657
Pgp-inhibitor : 0.986
Pgp-substrate : 0.36
HIA : 0.016
F20% : 0.007
F30% : 0.767
DISTRIBUTION
PPB : 0.991203
VD : 9
BBB Penetration : 0.001
Fu : 0.021673
METABOLISM
CYP 1A2 inhibitor : 0.087
CYP 1A2 substrate : 0.422
CYP 2C19 inhibitor : 0.106
CYP 2C19 substrate : 0.978
CYP 2C9 inhibitor : 0.041
CYP 2C9 substrate : 0.93
CYP 2D6 inhibitor : 0.301
CYP 2D6 substrate : 0.957
CYP 3A4 inhibitor : 0.186
CYP 3A4 substrate : 0.81
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MEDICINAL CHEMISTRY
QED : 0.152
SAscore : 4.324
Fsp : 0.45
MCE-18 : 29.931
NPscore : 2.015
Lipinski Rule : Rejected
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.816
H-HT : 0.97
DILI : 0.001
AMES Toxicity : 0.144
Rat Oral Acute Toxicity : 0.223
FDAMDD : 0.98
Skin Sensitization : 0.989
Carcinogencity : 0.077
Eye Corrosion : 0.003
Eye Irritation : 0.057
Respiratory Toxicity : 0.181
Bioconcentration Factor : 2.335
IGC50 : 5.638
LC50FM : 7.737
LC50DM : 6.963
NR-AR : 0
NR-AR-LBD: 0.002
NR-AhR : 0.031
NR-Aromatase : 0.737
NR-ER : 0.056
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.006
SR-ARE : 0.982
SR-ATAD5 : 0.005
SR-HSE : 0.966
SR-MMP : 0.95
SR-p53 : 0.982
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 1
EXCRETION
CL : 0.75
t1/2 : 0.018
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