Chemoinformaics analysis of (6E)-2,6-DIMETHYL-10-METHYLIDENEDODECA-2,6-DIENE


Molecular Weight 206.373 nRot 7
Heavy Atom Molecular Weight 180.165 nRig 2
Exact Molecular Weight 206.203 nRing 0
Solubility: LogS -3.609 nHRing 0
Solubility: LogP 4.18 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 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 42.3866
nHD 0 BPOL 26.0834
QED 0.3
Synth 2.353
Natural Product Likeliness 1.626
NR-PPAR-gamma 0.516
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.008
HIA 0.005
CACO-2 -4.504
MDCK 0.0000183
BBB 0.993
PPB 0.700688
VDSS 2.138
FU 0.138057
CYP1A2-inh 0.85
CYP1A2-sub 0.315
CYP2c19-inh 0.311
CYP2c19-sub 0.168
CYP2c9-inh 0.228
CYP2c9-sub 0.903
CYP2d6-inh 0.102
CYP2d6-sub 0.341
CYP3a4-inh 0.195
CYP3a4-sub 0.083
CL 5.78
T12 0.388
hERG 0.135
Ames 0.145
ROA 0.015
SkinSen 0.977
Carcinogencity 0.431
EI 0.984
Respiratory 0.901
NR-Aromatase 0.131
Antiviral Yes
Prediction 0.768973