Chemoinformaics analysis of 1,3-Pentadiene, 3-methyl-


Molecular Weight 82.146 nRot 1
Heavy Atom Molecular Weight 72.066 nRig 2
Exact Molecular Weight 82.0782 nRing 0
Solubility: LogS -2.274 nHRing 0
Solubility: LogP 2.191 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 3.329
Natural Product Likeliness 2.547
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.011
HIA 0.003
CACO-2 -4.194
MDCK 0.0000245
BBB 0.958
PPB 0.538314
VDSS 1.686
FU 0.568489
CYP1A2-inh 0.463
CYP1A2-sub 0.857
CYP2c19-inh 0.091
CYP2c19-sub 0.906
CYP2c9-inh 0.018
CYP2c9-sub 0.637
CYP2d6-inh 0.065
CYP2d6-sub 0.867
CYP3a4-inh 0.014
CYP3a4-sub 0.28
CL 8.896
T12 0.845
hERG 0.013
Ames 0.011
ROA 0.287
SkinSen 0.582
Carcinogencity 0.804
EI 0.993
Respiratory 0.929
NR-Aromatase 0.015
Antiviral No
Prediction 0.948376