Chemoinformaics analysis of 2-Methyl-1,3-pentadiene


Molecular Weight 82.146 nRot 1
Heavy Atom Molecular Weight 72.066 nRig 2
Exact Molecular Weight 82.0782 nRing 0
Solubility: LogS -1.655 nHRing 0
Solubility: LogP 1.806 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 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 16.6879
nHD 0 BPOL 10.0321
QED 0.425
Synth 3.288
Natural Product Likeliness 2.253
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.178
MDCK 0.0000298
BBB 0.992
PPB 0.586028
VDSS 1.231
FU 0.613846
CYP1A2-inh 0.836
CYP1A2-sub 0.932
CYP2c19-inh 0.121
CYP2c19-sub 0.884
CYP2c9-inh 0.023
CYP2c9-sub 0.933
CYP2d6-inh 0.065
CYP2d6-sub 0.891
CYP3a4-inh 0.014
CYP3a4-sub 0.266
CL 7.775
T12 0.773
hERG 0.009
Ames 0.059
ROA 0.037
SkinSen 0.851
Carcinogencity 0.657
EI 0.996
Respiratory 0.768
NR-Aromatase 0.021
Antiviral No
Prediction 0.948376