Chemoinformaics analysis of Dihydrobetulinic acid


Molecular Weight 458.727 nRot 2
Heavy Atom Molecular Weight 408.327 nRig 26
Exact Molecular Weight 458.376 nRing 5
Solubility: LogS -4.79 nHRing 0
Solubility: LogP 6.212 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 83 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 85.8456
nHD 2 BPOL 51.0284
QED 0.461
Synth 4.664
Natural Product Likeliness 2.912
NR-PPAR-gamma 0.224
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0
HIA 0.004
CACO-2 -5.376
MDCK 0.0000287
BBB 0.034
PPB 0.948186
VDSS 0.779
FU 0.0189253
CYP1A2-inh 0.018
CYP1A2-sub 0.464
CYP2c19-inh 0.028
CYP2c19-sub 0.935
CYP2c9-inh 0.154
CYP2c9-sub 0.867
CYP2d6-inh 0.004
CYP2d6-sub 0.408
CYP3a4-inh 0.129
CYP3a4-sub 0.314
CL 2.841
T12 0.192
hERG 0.056
Ames 0.002
ROA 0.169
SkinSen 0.497
Carcinogencity 0.008
EI 0.135
Respiratory 0.969
NR-Aromatase 0.069
Antiviral No
Prediction 0.792004