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Details of : Terpinen-4-Ol
Canonical Smiles : Cc1=Ccc(Cc1)(C(C)C)O
Inchi Key : Wrylydphfgvwkc-Snvbaglbsa-N
IUPAC : (1S)-4-Methyl-1-Propan-2-Ylcyclohex-3-En-1-Ol
Pubchem ID : 2724161
Smiles : CC1=CCC(O)(C(C)C)CC1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 154.14
Volume : 179.114
Density : 0.861
nHA : 1
nHD : 1
nRot : 1
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 6
Flexibility : 0.167
Stereo Centers : 1
TPSA : 20.23
logS : -2.371
logP: 3.06
logD7.4 : 2.017
ABSORPTION
Caco-2 Permeability : -4.217
MDCK Permeability : 0.0000200953
Pgp-inhibitor : 0.001
Pgp-substrate : 0.002
HIA : 0.004
F20% : 0.547
F30% : 0.093
DISTRIBUTION
PPB : 0.853424
VD : 1.335
BBB Penetration : 0.931
Fu : 0.184526
METABOLISM
CYP 1A2 inhibitor : 0.274
CYP 1A2 substrate : 0.258
CYP 2C19 inhibitor : 0.112
CYP 2C19 substrate : 0.846
CYP 2C9 inhibitor : 0.058
CYP 2C9 substrate : 0.704
CYP 2D6 inhibitor : 0.025
CYP 2D6 substrate : 0.278
CYP 3A4 inhibitor : 0.04
CYP 3A4 substrate : 0.261
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MEDICINAL CHEMISTRY
QED : 0.575
SAscore : 3.665
Fsp : 0.8
MCE-18 : 19.556
NPscore : 2.998
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.017
H-HT : 0.109
DILI : 0.05
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.025
FDAMDD : 0.025
Skin Sensitization : 0.456
Carcinogencity : 0.688
Eye Corrosion : 0.109
Eye Irritation : 0.966
Respiratory Toxicity : 0.024
Bioconcentration Factor : 1.213
IGC50 : 2.297
LC50FM : 2.492
LC50DM : 4.493
NR-AR : 0.037
NR-AR-LBD: 0.003
NR-AhR : 0.01
NR-Aromatase : 0.009
NR-ER : 0.076
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.004
SR-ARE : 0.03
SR-ATAD5 : 0.004
SR-HSE : 0.076
SR-MMP : 0.077
SR-p53 : 0.014
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 14.345
t1/2 : 0.447
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