Chemoinformaics analysis of 24-methylene-cycloartanol


Molecular Weight 440.756 nRot 5
Heavy Atom Molecular Weight 388.34 nRig 23
Exact Molecular Weight 440.402 nRing 5
Solubility: LogS -6.303 nHRing 0
Solubility: LogP 7.067 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 84 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 1 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 31 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 87.2452
nHD 1 BPOL 52.1668
QED 0.425
Synth 5.447
Natural Product Likeliness 3.267
NR-PPAR-gamma 0.04
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.029
Pgp-sub 0
HIA 0.014
CACO-2 -4.998
MDCK 0.0000103
BBB 0.567
PPB 0.996382
VDSS 1.426
FU 0.0208615
CYP1A2-inh 0.018
CYP1A2-sub 0.479
CYP2c19-inh 0.064
CYP2c19-sub 0.964
CYP2c9-inh 0.091
CYP2c9-sub 0.403
CYP2d6-inh 0.121
CYP2d6-sub 0.857
CYP3a4-inh 0.338
CYP3a4-sub 0.623
CL 12.451
T12 0.008
hERG 0.028
Ames 0.025
ROA 0.189
SkinSen 0.22
Carcinogencity 0.017
EI 0.194
Respiratory 0.739
NR-Aromatase 0.319
Antiviral No
Prediction 0.703241