Chemoinformaics analysis of PENT-4-ENYL BUTANOATE


Molecular Weight 156.225 nRot 6
Heavy Atom Molecular Weight 140.097 nRig 1
Exact Molecular Weight 156.115 nRing 0
Solubility: LogS -6.929 nHRing 0
Solubility: LogP 7.396 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 2 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 9 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 27.3027
nHD 0 BPOL 18.6553
QED 0.205
Synth 2.037
Natural Product Likeliness 0.225
NR-PPAR-gamma 0.243
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.026
Pgp-sub 0
HIA 0.002
CACO-2 -4.844
MDCK 0.000017
BBB 0.168
PPB 0.974654
VDSS 2.363
FU 0.0195005
CYP1A2-inh 0.604
CYP1A2-sub 0.19
CYP2c19-inh 0.519
CYP2c19-sub 0.063
CYP2c9-inh 0.239
CYP2c9-sub 0.897
CYP2d6-inh 0.181
CYP2d6-sub 0.065
CYP3a4-inh 0.368
CYP3a4-sub 0.068
CL 3.887
T12 0.226
hERG 0.432
Ames 0.264
ROA 0.144
SkinSen 0.97
Carcinogencity 0.157
EI 0.981
Respiratory 0.983
NR-Aromatase 0.136
Antiviral No
Prediction 0.950222