Chemoinformaics analysis of 3,4-DIMETHYLHEPTANE


Molecular Weight 128.259 nRot 4
Heavy Atom Molecular Weight 108.099 nRig 0
Exact Molecular Weight 128.156 nRing 0
Solubility: LogS -4.811 nHRing 0
Solubility: LogP 4.586 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 28.3659
nHD 0 BPOL 20.0641
QED 0.544
Synth 2.829
Natural Product Likeliness 0.612
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.253
MDCK 0.0000151
BBB 0.885
PPB 0.952522
VDSS 2.669
FU 0.0489128
CYP1A2-inh 0.887
CYP1A2-sub 0.905
CYP2c19-inh 0.281
CYP2c19-sub 0.923
CYP2c9-inh 0.667
CYP2c9-sub 0.491
CYP2d6-inh 0.022
CYP2d6-sub 0.195
CYP3a4-inh 0.203
CYP3a4-sub 0.359
CL 10.321
T12 0.28
hERG 0.027
Ames 0.008
ROA 0.074
SkinSen 0.188
Carcinogencity 0.07
EI 0.99
Respiratory 0.299
NR-Aromatase 0.003
Antiviral No
Prediction 0.934314