Chemoinformaics analysis of 1-METHYLHEPTYL ACETATE


Molecular Weight 172.268 nRot 6
Heavy Atom Molecular Weight 152.108 nRig 1
Exact Molecular Weight 172.146 nRing 0
Solubility: LogS -2.85 nHRing 0
Solubility: LogP 3.531 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 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 20 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 2 APOL 31.6399
nHD 0 BPOL 22.6681
QED 0.455
Synth 2.374
Natural Product Likeliness 1.194
NR-PPAR-gamma 0.019
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.035
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.383
MDCK 0.0000263
BBB 0.983
PPB 0.890914
VDSS 1.123
FU 0.143413
CYP1A2-inh 0.845
CYP1A2-sub 0.368
CYP2c19-inh 0.12
CYP2c19-sub 0.592
CYP2c9-inh 0.137
CYP2c9-sub 0.647
CYP2d6-inh 0.043
CYP2d6-sub 0.11
CYP3a4-inh 0.097
CYP3a4-sub 0.219
CL 4.905
T12 0.611
hERG 0.008
Ames 0.008
ROA 0.01
SkinSen 0.91
Carcinogencity 0.275
EI 0.984
Respiratory 0.034
NR-Aromatase 0.007
Antiviral No
Prediction 0.916474