Chemoinformaics analysis of Terpenoids (3,27-dihydroxycycloart-24-en-26-oic acid


Molecular Weight 472.71 nRot 5
Heavy Atom Molecular Weight 424.326 nRig 24
Exact Molecular Weight 472.355 nRing 5
Solubility: LogS -3.844 nHRing 0
Solubility: LogP 4.748 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 82 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 48 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 4 No. of Arom Bond 0
nHA 3 APOL 85.3141
nHD 3 BPOL 49.0219
QED 0.416
Synth 5.667
Natural Product Likeliness 3.311
NR-PPAR-gamma 0.718
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.075
Pgp-sub 0.001
HIA 0.03
CACO-2 -5.156
MDCK 0.0000201
BBB 0.586
PPB 0.969355
VDSS 0.992
FU 0.0354451
CYP1A2-inh 0.005
CYP1A2-sub 0.469
CYP2c19-inh 0.013
CYP2c19-sub 0.813
CYP2c9-inh 0.094
CYP2c9-sub 0.522
CYP2d6-inh 0.018
CYP2d6-sub 0.252
CYP3a4-inh 0.145
CYP3a4-sub 0.13
CL 7.96
T12 0.044
hERG 0.044
Ames 0.013
ROA 0.075
SkinSen 0.304
Carcinogencity 0.014
EI 0.023
Respiratory 0.913
NR-Aromatase 0.555
Antiviral Yes
Prediction 0.67695