Chemoinformaics analysis of 7-Methoxy-3,7-dimethyloctanal


Molecular Weight 186.295 nRot 7
Heavy Atom Molecular Weight 164.119 nRig 1
Exact Molecular Weight 186.162 nRing 0
Solubility: LogS -1.923 nHRing 0
Solubility: LogP 2.262 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 2 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 11 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 34.6434
nHD 0 BPOL 24.6746
QED 0.571
Synth 3.28
Natural Product Likeliness 1.821
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.009
Pgp-sub 0
HIA 0.003
CACO-2 -4.39
MDCK 0.0000194
BBB 0.986
PPB 0.345534
VDSS 1.378
FU 0.638313
CYP1A2-inh 0.071
CYP1A2-sub 0.765
CYP2c19-inh 0.079
CYP2c19-sub 0.84
CYP2c9-inh 0.03
CYP2c9-sub 0.585
CYP2d6-inh 0.028
CYP2d6-sub 0.551
CYP3a4-inh 0.027
CYP3a4-sub 0.223
CL 7.642
T12 0.574
hERG 0.026
Ames 0.016
ROA 0.01
SkinSen 0.951
Carcinogencity 0.076
EI 0.973
Respiratory 0.189
NR-Aromatase 0.013
Antiviral No
Prediction 0.676841