Chemoinformaics analysis of ISOAMYL SALICYLATE


Molecular Weight 208.257 nRot 4
Heavy Atom Molecular Weight 192.129 nRig 7
Exact Molecular Weight 208.11 nRing 1
Solubility: LogS -3.466 nHRing 0
Solubility: LogP 3.911 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 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 12 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 33.1147
nHD 1 BPOL 18.6553
QED 0.773
Synth 1.737
Natural Product Likeliness 0.01
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.319
MDCK 0.0000309
BBB 0.26
PPB 0.95813
VDSS 1.248
FU 0.048877
CYP1A2-inh 0.966
CYP1A2-sub 0.371
CYP2c19-inh 0.927
CYP2c19-sub 0.223
CYP2c9-inh 0.848
CYP2c9-sub 0.925
CYP2d6-inh 0.373
CYP2d6-sub 0.204
CYP3a4-inh 0.15
CYP3a4-sub 0.187
CL 13.471
T12 0.652
hERG 0.023
Ames 0.018
ROA 0.021
SkinSen 0.457
Carcinogencity 0.23
EI 0.987
Respiratory 0.158
NR-Aromatase 0.039
Antiviral No
Prediction 0.620794