Canonical Smiles : CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C
Inchi Key : DMASLKHVQRHNES-FKKUPVFPSA-N
IUPAC : (1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol
Pubchem ID : 5281235
Smiles : CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 552.43
Volume : 663.072
Density : 0.833
nHA : 1
nHD : 1
nRot : 10
nRing : 2
Max Ring : 6
nHet: 1
fChar : 0
nRig : 21
Flexibility : 0.476
Stereo Centers : 1
TPSA : 20.23
logS : -7.58
logP: 10.181
logD7.4 : 6.148
ABSORPTION
Caco-2 Permeability : -5.955
MDCK Permeability : 0.0000153499
Pgp-inhibitor : 0.999
Pgp-substrate : 0.785
HIA : 0.045
F20% : 0.007
F30% : 0.045
DISTRIBUTION
PPB : 1.00205
VD : 6.007
BBB Penetration : 0.002
Fu : 0.0231201
METABOLISM
CYP 1A2 inhibitor : 0.079
CYP 1A2 substrate : 0.702
CYP 2C19 inhibitor : 0.05
CYP 2C19 substrate : 0.985
CYP 2C9 inhibitor : 0.011
CYP 2C9 substrate : 0.503
CYP 2D6 inhibitor : 0.821
CYP 2D6 substrate : 0.982
CYP 3A4 inhibitor : 0.027
CYP 3A4 substrate : 0.924
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MEDICINAL CHEMISTRY
QED : 0.267
SAscore : 4.343
Fsp : 0.45
MCE-18 : 47.793
NPscore : 1.588
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 : 0.847
H-HT : 0.224
DILI : 0.003
AMES Toxicity : 0.146
Rat Oral Acute Toxicity : 0.133
FDAMDD : 0.929
Skin Sensitization : 0.986
Carcinogencity : 0.039
Eye Corrosion : 0.003
Eye Irritation : 0.043
Respiratory Toxicity : 0.487
Bioconcentration Factor : 1.589
IGC50 : 5.498
LC50FM : 7.095
LC50DM : 6.417
NR-AR : 0.004
NR-AR-LBD: 0.007
NR-AhR : 0.182
NR-Aromatase : 0.957
NR-ER : 0.044
NR-ER-LBD : 0.014
NR-PPAR-gamma : 0.021
SR-ARE : 0.992
SR-ATAD5 : 0.053
SR-HSE : 0.968
SR-MMP : 0.978
SR-p53 : 0.987
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 : 0.578
t1/2 : 0.129
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