Chemoinformaics analysis of METHYL 6-METHYLHEPTANOATE


Molecular Weight 158.241 nRot 5
Heavy Atom Molecular Weight 140.097 nRig 1
Exact Molecular Weight 158.131 nRing 0
Solubility: LogS -3.029 nHRing 0
Solubility: LogP 3.134 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 11 No. of Aromatic Carbocycles 0
nHetero 2 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 9 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 2 APOL 28.6363
nHD 0 BPOL 20.6617
QED 0.453
Synth 1.697
Natural Product Likeliness 0.61
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.009
Pgp-sub 0.005
HIA 0.003
CACO-2 -4.272
MDCK 0.0000281
BBB 0.99
PPB 0.736574
VDSS 0.778
FU 0.228562
CYP1A2-inh 0.954
CYP1A2-sub 0.538
CYP2c19-inh 0.526
CYP2c19-sub 0.833
CYP2c9-inh 0.601
CYP2c9-sub 0.894
CYP2d6-inh 0.013
CYP2d6-sub 0.132
CYP3a4-inh 0.06
CYP3a4-sub 0.218
CL 10
T12 0.816
hERG 0.021
Ames 0.008
ROA 0.053
SkinSen 0.767
Carcinogencity 0.253
EI 0.971
Respiratory 0.18
NR-Aromatase 0.006
Antiviral No
Prediction 0.93918