Chemoinformaics analysis of Dihydrocumambrin A


Molecular Weight 308.374 nRot 1
Heavy Atom Molecular Weight 284.182 nRig 17
Exact Molecular Weight 308.162 nRing 3
Solubility: LogS -1.962 nHRing 1
Solubility: LogP 2.16 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 46 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 17 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 48.403
nHD 1 BPOL 29.285
QED 0.591
Synth 4.631
Natural Product Likeliness 3.272
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.026
Pgp-sub 0.006
HIA 0.609
CACO-2 -4.678
MDCK 0.0000965
BBB 0.974
PPB 0.502708
VDSS 0.953
FU 0.426008
CYP1A2-inh 0.035
CYP1A2-sub 0.103
CYP2c19-inh 0.017
CYP2c19-sub 0.723
CYP2c9-inh 0.007
CYP2c9-sub 0.097
CYP2d6-inh 0.013
CYP2d6-sub 0.143
CYP3a4-inh 0.195
CYP3a4-sub 0.307
CL 11.449
T12 0.274
hERG 0.005
Ames 0.014
ROA 0.785
SkinSen 0.042
Carcinogencity 0.106
EI 0.023
Respiratory 0.067
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.842764