Chemoinformaics analysis of Dihydrocuminaldehyde


Molecular Weight 150.221 nRot 2
Heavy Atom Molecular Weight 136.109 nRig 8
Exact Molecular Weight 150.104 nRing 1
Solubility: LogS -1.867 nHRing 0
Solubility: LogP 1.707 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 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 1 No. of Arom Bond 0
nHA 1 APOL 26.8371
nHD 0 BPOL 14.9129
QED 0.525
Synth 4.225
Natural Product Likeliness 1.94
NR-PPAR-gamma 0.874
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.006
HIA 0.01
CACO-2 -4.51
MDCK 0.0000235
BBB 0.922
PPB 0.521342
VDSS 2.73
FU 0.567055
CYP1A2-inh 0.094
CYP1A2-sub 0.22
CYP2c19-inh 0.039
CYP2c19-sub 0.809
CYP2c9-inh 0.013
CYP2c9-sub 0.124
CYP2d6-inh 0.058
CYP2d6-sub 0.469
CYP3a4-inh 0.109
CYP3a4-sub 0.545
CL 9.187
T12 0.843
hERG 0.021
Ames 0.146
ROA 0.086
SkinSen 0.963
Carcinogencity 0.84
EI 0.925
Respiratory 0.814
NR-Aromatase 0.294
Antiviral No
Prediction 0.942663