|
Details of : Trans-Zeatin
Canonical Smiles : Cc(=Ccnc1=Nc=Nc2=C1Nc=N2)Co
Inchi Key : Uzkqtcbamswpjd-Farcunlssa-N
IUPAC : (E)-2-Methyl-4-(7H-Purin-6-Ylamino)But-2-En-1-Ol
Pubchem ID : 449093
Smiles : CC(=CCN=c1[nH]cnc2[nH]cnc12)CO
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 219.11
Volume : 214.995
Density : 1.019
nHA : 6
nHD : 3
nRot : 3
nRing : 2
Max Ring : 9
nHet: 6
fChar : 0
nRig : 12
Flexibility : 0.25
Stereo Centers : 0
TPSA : 89.95
logS : -2.511
logP: 0.605
logD7.4 : 0.43
ABSORPTION
Caco-2 Permeability : -4.927
MDCK Permeability : 0.00000380538
Pgp-inhibitor : 0
Pgp-substrate : 0.998
HIA : 0.01
F20% : 0.957
F30% : 0.948
DISTRIBUTION
PPB : 0.352637
VD : 1.071
BBB Penetration : 0.575
Fu : 0.705263
METABOLISM
CYP 1A2 inhibitor : 0.389
CYP 1A2 substrate : 0.129
CYP 2C19 inhibitor : 0.09
CYP 2C19 substrate : 0.057
CYP 2C9 inhibitor : 0.008
CYP 2C9 substrate : 0.32
CYP 2D6 inhibitor : 0.589
CYP 2D6 substrate : 0.022
CYP 3A4 inhibitor : 0.158
CYP 3A4 substrate : 0.395
|
|
MEDICINAL CHEMISTRY
QED : 0.641
SAscore : 3.932
Fsp : 0.3
MCE-18 : 10
NPscore : 1.075
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.026
H-HT : 0.892
DILI : 0.966
AMES Toxicity : 0.016
Rat Oral Acute Toxicity : 0.985
FDAMDD : 0.132
Skin Sensitization : 0.943
Carcinogencity : 0.019
Eye Corrosion : 0.011
Eye Irritation : 0.945
Respiratory Toxicity : 0.981
Bioconcentration Factor : 0.06
IGC50 : 1.819
LC50FM : 2.975
LC50DM : 5.042
NR-AR : 0.004
NR-AR-LBD: 0.002
NR-AhR : 0.777
NR-Aromatase : 0.873
NR-ER : 0.053
NR-ER-LBD : 0.017
NR-PPAR-gamma : 0.021
SR-ARE : 0.414
SR-ATAD5 : 0.028
SR-HSE : 0.059
SR-MMP : 0.088
SR-p53 : 0.27
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 9.85
t1/2 : 0.943
|
|