Chemoinformaics analysis of CIS-1,3-PENTADIENE


Molecular Weight 68.119 nRot 1
Heavy Atom Molecular Weight 60.055 nRig 2
Exact Molecular Weight 68.0626 nRing 0
Solubility: LogS -2.092 nHRing 0
Solubility: LogP 2.228 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 5 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 13.6843
nHD 0 BPOL 8.02566
QED 0.411
Synth 3.592
Natural Product Likeliness 2.127
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.012
HIA 0.004
CACO-2 -4.231
MDCK 0.0000338
BBB 0.978
PPB 0.426267
VDSS 1.258
FU 0.577103
CYP1A2-inh 0.226
CYP1A2-sub 0.611
CYP2c19-inh 0.05
CYP2c19-sub 0.898
CYP2c9-inh 0.013
CYP2c9-sub 0.644
CYP2d6-inh 0.021
CYP2d6-sub 0.894
CYP3a4-inh 0.007
CYP3a4-sub 0.271
CL 8.582
T12 0.731
hERG 0.009
Ames 0.779
ROA 0.382
SkinSen 0.951
Carcinogencity 0.854
EI 0.996
Respiratory 0.969
NR-Aromatase 0.046
Antiviral No
Prediction 0.956861