Chemoinformaics analysis of Cycloart-25-Ene-3,24,27-Triol


Molecular Weight 458.727 nRot 6
Heavy Atom Molecular Weight 408.327 nRig 23
Exact Molecular Weight 458.376 nRing 5
Solubility: LogS -4.454 nHRing 0
Solubility: LogP 4.533 No. of Aliphatic Rings 5
Acid Count 0 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 3 APOL 85.8456
nHD 3 BPOL 50.1604
QED 0.421
Synth 5.703
Natural Product Likeliness 3.353
NR-PPAR-gamma 0.29
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.014
Pgp-sub 0
HIA 0.009
CACO-2 -4.872
MDCK 0.00002
BBB 0.699
PPB 0.940519
VDSS 1.195
FU 0.0371918
CYP1A2-inh 0.009
CYP1A2-sub 0.28
CYP2c19-inh 0.023
CYP2c19-sub 0.881
CYP2c9-inh 0.091
CYP2c9-sub 0.169
CYP2d6-inh 0.013
CYP2d6-sub 0.539
CYP3a4-inh 0.323
CYP3a4-sub 0.38
CL 9.754
T12 0.036
hERG 0.045
Ames 0.055
ROA 0.189
SkinSen 0.535
Carcinogencity 0.042
EI 0.087
Respiratory 0.967
NR-Aromatase 0.507
Antiviral No
Prediction 0.646184