Chemoinformaics analysis of Cycloartane-3,24,25-Triol


Molecular Weight 460.743 nRot 5
Heavy Atom Molecular Weight 408.327 nRig 22
Exact Molecular Weight 460.392 nRing 5
Solubility: LogS -3.804 nHRing 0
Solubility: LogP 4.893 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 85 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 52 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 3 APOL 87.1792
nHD 3 BPOL 52.1668
QED 0.449
Synth 5.536
Natural Product Likeliness 3.202
NR-PPAR-gamma 0.178
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.038
Pgp-sub 0
HIA 0.022
CACO-2 -4.889
MDCK 0.0000168
BBB 0.655
PPB 0.988055
VDSS 1.385
FU 0.0229466
CYP1A2-inh 0.007
CYP1A2-sub 0.258
CYP2c19-inh 0.025
CYP2c19-sub 0.938
CYP2c9-inh 0.079
CYP2c9-sub 0.386
CYP2d6-inh 0.014
CYP2d6-sub 0.487
CYP3a4-inh 0.251
CYP3a4-sub 0.354
CL 10.651
T12 0.024
hERG 0.041
Ames 0.026
ROA 0.099
SkinSen 0.223
Carcinogencity 0.014
EI 0.016
Respiratory 0.894
NR-Aromatase 0.606
Antiviral Yes
Prediction 0.569258