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Details of : Thuja-2,4 (10)-dien
Canonical Smiles : CC(C)C12CC1C(=C)C=C2
Inchi Key : LBVRQJWOZIMWNY-UHFFFAOYSA-N
IUPAC : 4-methylidene-1-propan-2-ylbicyclo[3.1.0]hex-2-ene
Pubchem ID : 524198
Smiles : CC(C)C12CC1C(=C)C=C2
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 134.11
Volume : 159.13
Density : 0.843
nHA : 0
nHD : 0
nRot : 1
nRing : 2
Max Ring : 6
nHet: 0
fChar : 0
nRig : 8
Flexibility : 0.125
Stereo Centers : 2
TPSA : 0
logS : -3.539
logP: 3.084
logD7.4 : 3.357
ABSORPTION
Caco-2 Permeability : -4.394
MDCK Permeability : 0.0000431404
Pgp-inhibitor : 0.001
Pgp-substrate : 0
HIA : 0.004
F20% : 0.002
F30% : 0.001
DISTRIBUTION
PPB : 0.659354
VD : 1.489
BBB Penetration : 0.994
Fu : 0.274136
METABOLISM
CYP 1A2 inhibitor : 0.672
CYP 1A2 substrate : 0.3
CYP 2C19 inhibitor : 0.398
CYP 2C19 substrate : 0.869
CYP 2C9 inhibitor : 0.169
CYP 2C9 substrate : 0.213
CYP 2D6 inhibitor : 0.553
CYP 2D6 substrate : 0.345
CYP 3A4 inhibitor : 0.512
CYP 3A4 substrate : 0.311
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MEDICINAL CHEMISTRY
QED : 0.517
SAscore : 4.651
Fsp : 0.6
MCE-18 : 28.5
NPscore : 2.67
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 : 0.018
H-HT : 0.038
DILI : 0.072
AMES Toxicity : 0.077
Rat Oral Acute Toxicity : 0.443
FDAMDD : 0.865
Skin Sensitization : 0.645
Carcinogencity : 0.922
Eye Corrosion : 0.036
Eye Irritation : 0.967
Respiratory Toxicity : 0.966
Bioconcentration Factor : 2.391
IGC50 : 4.309
LC50FM : 4.88
LC50DM : 4.599
NR-AR : 0.147
NR-AR-LBD: 0.025
NR-AhR : 0.005
NR-Aromatase : 0.232
NR-ER : 0.065
NR-ER-LBD : 0.642
NR-PPAR-gamma : 0.047
SR-ARE : 0.869
SR-ATAD5 : 0.059
SR-HSE : 0.911
SR-MMP : 0.535
SR-p53 : 0.509
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 : 13.735
t1/2 : 0.327
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