Chemoinformaics analysis of 29-Nor-cycloartanol


Molecular Weight 374.345 nRot 5
Heavy Atom Molecular Weight 356.201 nRig 18
Exact Molecular Weight 374.1 nRing 3
Solubility: LogS -3.812 nHRing 1
Solubility: LogP 2.74 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 8 No. of Arom Bond 17
nHA 8 APOL 50.1483
nHD 2 BPOL 27.6057
QED 0.702
Synth 2.482
Natural Product Likeliness 1.213
NR-PPAR-gamma 0.942
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.949
Pgp-sub 0.017
HIA 0.039
CACO-2 -4.876
MDCK 0.0000232
BBB 0.008
PPB 0.801925
VDSS 0.749
FU 0.269358
CYP1A2-inh 0.618
CYP1A2-sub 0.982
CYP2c19-inh 0.216
CYP2c19-sub 0.567
CYP2c9-inh 0.633
CYP2c9-sub 0.853
CYP2d6-inh 0.086
CYP2d6-sub 0.892
CYP3a4-inh 0.486
CYP3a4-sub 0.441
CL 6.004
T12 0.72
hERG 0.17
Ames 0.233
ROA 0.1
SkinSen 0.419
Carcinogencity 0.018
EI 0.262
Respiratory 0.432
NR-Aromatase 0.843
Antiviral Yes
Prediction 0.927441