Chemoinformaics analysis of 3-Ethyl-3-methylheptane


Molecular Weight 142.286 nRot 5
Heavy Atom Molecular Weight 120.11 nRig 0
Exact Molecular Weight 142.172 nRing 0
Solubility: LogS -5 nHRing 0
Solubility: LogP 5.082 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 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 22 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 31.3694
nHD 0 BPOL 22.0706
QED 0.544
Synth 2.406
Natural Product Likeliness 0.468
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.041
Pgp-sub 0
HIA 0.005
CACO-2 -4.339
MDCK 0.0000135
BBB 0.606
PPB 0.963536
VDSS 2.42
FU 0.0521897
CYP1A2-inh 0.624
CYP1A2-sub 0.931
CYP2c19-inh 0.487
CYP2c19-sub 0.942
CYP2c9-inh 0.235
CYP2c9-sub 0.917
CYP2d6-inh 0.097
CYP2d6-sub 0.866
CYP3a4-inh 0.139
CYP3a4-sub 0.187
CL 4.525
T12 0.229
hERG 0.076
Ames 0.006
ROA 0.169
SkinSen 0.305
Carcinogencity 0.118
EI 0.96
Respiratory 0.677
NR-Aromatase 0.006
Antiviral No
Prediction 0.905617