Chemoinformaics analysis of CIS-3-HEXENYL BUTYRATE


Molecular Weight 170.252 nRot 6
Heavy Atom Molecular Weight 152.108 nRig 2
Exact Molecular Weight 170.131 nRing 0
Solubility: LogS -3.169 nHRing 0
Solubility: LogP 3.363 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 30.3063
nHD 0 BPOL 20.6617
QED 0.348
Synth 2.334
Natural Product Likeliness 1.24
NR-PPAR-gamma 0.037
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.018
HIA 0.003
CACO-2 -4.214
MDCK 0.0000387
BBB 0.612
PPB 0.865997
VDSS 0.943
FU 0.179248
CYP1A2-inh 0.972
CYP1A2-sub 0.37
CYP2c19-inh 0.709
CYP2c19-sub 0.434
CYP2c9-inh 0.23
CYP2c9-sub 0.874
CYP2d6-inh 0.03
CYP2d6-sub 0.313
CYP3a4-inh 0.157
CYP3a4-sub 0.187
CL 13.314
T12 0.803
hERG 0.063
Ames 0.023
ROA 0.023
SkinSen 0.94
Carcinogencity 0.586
EI 0.987
Respiratory 0.146
NR-Aromatase 0.02
Antiviral No
Prediction 0.955674