Chemoinformaics analysis of cis-3-Hexenyl salicylate


Molecular Weight 220.268 nRot 5
Heavy Atom Molecular Weight 204.14 nRig 8
Exact Molecular Weight 220.11 nRing 1
Solubility: LogS -3.514 nHRing 0
Solubility: LogP 3.394 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 34.7847
nHD 1 BPOL 18.6553
QED 0.471
Synth 2.104
Natural Product Likeliness 0.738
NR-PPAR-gamma 0.448
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.045
HIA 0.015
CACO-2 -4.642
MDCK 0.0000273
BBB 0.357
PPB 0.961463
VDSS 0.576
FU 0.0287534
CYP1A2-inh 0.972
CYP1A2-sub 0.816
CYP2c19-inh 0.931
CYP2c19-sub 0.214
CYP2c9-inh 0.621
CYP2c9-sub 0.855
CYP2d6-inh 0.853
CYP2d6-sub 0.873
CYP3a4-inh 0.461
CYP3a4-sub 0.175
CL 11.023
T12 0.927
hERG 0.079
Ames 0.062
ROA 0.025
SkinSen 0.904
Carcinogencity 0.372
EI 0.974
Respiratory 0.128
NR-Aromatase 0.142
Antiviral Yes
Prediction 0.568926