Chemoinformaics analysis of (2E)-3,7-DIMETHYLOCTA-2,6-DIENOIC ACID


Molecular Weight 168.236 nRot 4
Heavy Atom Molecular Weight 152.108 nRig 10
Exact Molecular Weight 168.115 nRing 0
Solubility: LogS -3.35 nHRing 0
Solubility: LogP 3.092 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 28.9727
nHD 1 BPOL 16.9193
QED 0.537
Synth 1.721
Natural Product Likeliness 0.05
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.788
HIA 0.003
CACO-2 -4.461
MDCK 0.0000182
BBB 0.363
PPB 0.921892
VDSS 1.23
FU 0.0883992
CYP1A2-inh 0.987
CYP1A2-sub 0.936
CYP2c19-inh 0.867
CYP2c19-sub 0.713
CYP2c9-inh 0.133
CYP2c9-sub 0.763
CYP2d6-inh 0.128
CYP2d6-sub 0.891
CYP3a4-inh 0.033
CYP3a4-sub 0.438
CL 10.315
T12 0.598
hERG 0.03
Ames 0.508
ROA 0.195
SkinSen 0.197
Carcinogencity 0.865
EI 0.992
Respiratory 0.035
NR-Aromatase 0.012
Antiviral No
Prediction 0.928105