Chemoinformaics analysis of 3,3,5-Trimethyl-1,5-heptadiene


Molecular Weight 138.254 nRot 3
Heavy Atom Molecular Weight 120.11 nRig 2
Exact Molecular Weight 138.141 nRing 0
Solubility: LogS -4.534 nHRing 0
Solubility: LogP 4.215 No. of Aliphatic Rings 0
Acid Count 0 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 10 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 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 0 No. of Arom Bond 0
nHA 0 APOL 28.7023
nHD 0 BPOL 18.0577
QED 0.523
Synth 3.495
Natural Product Likeliness 1.755
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.029
Pgp-sub 0.001
HIA 0.008
CACO-2 -4.497
MDCK 0.0000252
BBB 0.737
PPB 0.865815
VDSS 1.427
FU 0.147659
CYP1A2-inh 0.48
CYP1A2-sub 0.805
CYP2c19-inh 0.492
CYP2c19-sub 0.879
CYP2c9-inh 0.103
CYP2c9-sub 0.869
CYP2d6-inh 0.439
CYP2d6-sub 0.797
CYP3a4-inh 0.087
CYP3a4-sub 0.275
CL 4.846
T12 0.304
hERG 0.008
Ames 0.004
ROA 0.009
SkinSen 0.555
Carcinogencity 0.032
EI 0.989
Respiratory 0.086
NR-Aromatase 0.007
Antiviral No
Prediction 0.938926