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Details of : Trans-Vitispirane
Canonical Smiles : C[C@H]1CC[C@@]2(O1)C(=C)C=CCC2(C)C
Inchi Key : DUPDJVDPPBFBPL-WCQYABFASA-N
IUPAC :
Pubchem ID : NIST
Smiles : C=C1C=CCC(C)(C)[C@@]12CC[C@H](C)O2
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 192.15
Volume : 219.809
Density : 0.874
nHA : 1
nHD : 0
nRot : 0
nRing : 2
Max Ring : 6
nHet: 1
fChar : 0
nRig : 12
Flexibility : 0
Stereo Centers : 2
TPSA : 9.23
logS : -4.021
logP: 3.874
logD7.4 : 3.064
ABSORPTION
Caco-2 Permeability : -4.459
MDCK Permeability : 0.0000282704
Pgp-inhibitor : 0.002
Pgp-substrate : 0
HIA : 0.003
F20% : 0.003
F30% : 0.004
DISTRIBUTION
PPB : 0.706025
VD : 1.641
BBB Penetration : 0.166
Fu : 0.341791
METABOLISM
CYP 1A2 inhibitor : 0.15
CYP 1A2 substrate : 0.738
CYP 2C19 inhibitor : 0.326
CYP 2C19 substrate : 0.923
CYP 2C9 inhibitor : 0.134
CYP 2C9 substrate : 0.222
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.853
CYP 3A4 inhibitor : 0.08
CYP 3A4 substrate : 0.632
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MEDICINAL CHEMISTRY
QED : 0.571
SAscore : 5.073
Fsp : 0.692
MCE-18 : 49.636
NPscore : 2.548
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 : 0.015
H-HT : 0.882
DILI : 0.126
AMES Toxicity : 0.031
Rat Oral Acute Toxicity : 0.675
FDAMDD : 0.71
Skin Sensitization : 0.914
Carcinogencity : 0.95
Eye Corrosion : 0.639
Eye Irritation : 0.765
Respiratory Toxicity : 0.978
Bioconcentration Factor : 1.582
IGC50 : 2.948
LC50FM : 3.46
LC50DM : 3.852
NR-AR : 0.266
NR-AR-LBD: 0.777
NR-AhR : 0.004
NR-Aromatase : 0.088
NR-ER : 0.301
NR-ER-LBD : 0.52
NR-PPAR-gamma : 0.48
SR-ARE : 0.719
SR-ATAD5 : 0.071
SR-HSE : 0.824
SR-MMP : 0.263
SR-p53 : 0.833
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 13.628
t1/2 : 0.187
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