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Details of : Xanthorrhizol Isomer
Canonical Smiles : CC1=C(C=C(C=C1)C(C)CCC=C(C)C)O
Inchi Key : FKWGCEDRLNNZOZ-GFCCVEGCSA-N
IUPAC : 2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]phenol
Pubchem ID : 93135
Smiles : CC(C)=CCCC(C)c1ccc(C)c(O)c1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 218.17
Volume : 257.684
Density : 0.847
nHA : 1
nHD : 1
nRot : 4
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 7
Flexibility : 0.571
Stereo Centers : 1
TPSA : 20.23
logS : -4.334
logP: 5.33
logD7.4 : 4.317
ABSORPTION
Caco-2 Permeability : -4.542
MDCK Permeability : 0.0000169842
Pgp-inhibitor : 0.55
Pgp-substrate : 0.003
HIA : 0.004
F20% : 0.979
F30% : 0.96
DISTRIBUTION
PPB : 0.984203
VD : 6.933
BBB Penetration : 0.458
Fu : 0.0336788
METABOLISM
CYP 1A2 inhibitor : 0.966
CYP 1A2 substrate : 0.872
CYP 2C19 inhibitor : 0.91
CYP 2C19 substrate : 0.583
CYP 2C9 inhibitor : 0.797
CYP 2C9 substrate : 0.94
CYP 2D6 inhibitor : 0.789
CYP 2D6 substrate : 0.843
CYP 3A4 inhibitor : 0.623
CYP 3A4 substrate : 0.386
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MEDICINAL CHEMISTRY
QED : 0.735
SAscore : 2.773
Fsp : 0.467
MCE-18 : 16
NPscore : 1.417
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.026
H-HT : 0.496
DILI : 0.032
AMES Toxicity : 0.019
Rat Oral Acute Toxicity : 0.038
FDAMDD : 0.212
Skin Sensitization : 0.513
Carcinogencity : 0.101
Eye Corrosion : 0.253
Eye Irritation : 0.982
Respiratory Toxicity : 0.187
Bioconcentration Factor : 2.108
IGC50 : 4.407
LC50FM : 5.33
LC50DM : 6.1
NR-AR : 0.013
NR-AR-LBD: 0.003
NR-AhR : 0.009
NR-Aromatase : 0.014
NR-ER : 0.147
NR-ER-LBD : 0.532
NR-PPAR-gamma : 0.004
SR-ARE : 0.042
SR-ATAD5 : 0.005
SR-HSE : 0.49
SR-MMP : 0.902
SR-p53 : 0.021
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 15.885
t1/2 : 0.207
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