Chemoinformaics analysis of 2-Pentenenitrile


Molecular Weight 81.118 nRot 1
Heavy Atom Molecular Weight 74.062 nRig 1
Exact Molecular Weight 81.0578 nRing 0
Solubility: LogS -6.741 nHRing 0
Solubility: LogP 7.197 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 13 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 7 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 1 APOL 14.1176
nHD 0 BPOL 7.59245
QED 0.303
Synth 1.826
Natural Product Likeliness 0.726
NR-PPAR-gamma 0.101
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.016
Pgp-sub 0
HIA 0.003
CACO-2 -4.654
MDCK 0.0000134
BBB 0.723
PPB 0.990969
VDSS 2.082
FU 0.0159732
CYP1A2-inh 0.716
CYP1A2-sub 0.211
CYP2c19-inh 0.542
CYP2c19-sub 0.126
CYP2c9-inh 0.243
CYP2c9-sub 0.929
CYP2d6-inh 0.222
CYP2d6-sub 0.4
CYP3a4-inh 0.545
CYP3a4-sub 0.083
CL 4.563
T12 0.118
hERG 0.083
Ames 0.012
ROA 0.032
SkinSen 0.958
Carcinogencity 0.078
EI 0.974
Respiratory 0.352
NR-Aromatase 0.014
Antiviral No
Prediction 0.959861