Chemoinformaics analysis of HEPTYL ISOVALERATE


Molecular Weight 200.322 nRot 8
Heavy Atom Molecular Weight 176.13 nRig 1
Exact Molecular Weight 200.178 nRing 0
Solubility: LogS -4.861 nHRing 0
Solubility: LogP 4.53 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 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 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 37.647
nHD 0 BPOL 26.681
QED 0.442
Synth 1.819
Natural Product Likeliness 0.407
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.087
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.36
MDCK 0.0000244
BBB 0.739
PPB 0.936192
VDSS 0.587
FU 0.0659922
CYP1A2-inh 0.946
CYP1A2-sub 0.33
CYP2c19-inh 0.795
CYP2c19-sub 0.399
CYP2c9-inh 0.703
CYP2c9-sub 0.838
CYP2d6-inh 0.013
CYP2d6-sub 0.065
CYP3a4-inh 0.131
CYP3a4-sub 0.168
CL 11.355
T12 0.552
hERG 0.072
Ames 0.005
ROA 0.067
SkinSen 0.929
Carcinogencity 0.201
EI 0.987
Respiratory 0.306
NR-Aromatase 0.008
Antiviral Yes
Prediction 0.6912