Chemoinformaics analysis of 20-Dihydroxy-30-norlupane


Molecular Weight 460.699 nRot 2
Heavy Atom Molecular Weight 412.315 nRig 26
Exact Molecular Weight 460.355 nRing 5
Solubility: LogS -3.994 nHRing 0
Solubility: LogP 4.745 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 81 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 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 29 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 83.6441
nHD 3 BPOL 49.0219
QED 0.48
Synth 4.801
Natural Product Likeliness 2.944
NR-PPAR-gamma 0.782
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0
HIA 0.025
CACO-2 -5.22
MDCK 0.0000282
BBB 0.628
PPB 0.972909
VDSS 0.949
FU 0.0334753
CYP1A2-inh 0.007
CYP1A2-sub 0.497
CYP2c19-inh 0.011
CYP2c19-sub 0.944
CYP2c9-inh 0.101
CYP2c9-sub 0.719
CYP2d6-inh 0.001
CYP2d6-sub 0.457
CYP3a4-inh 0.048
CYP3a4-sub 0.219
CL 3.277
T12 0.051
hERG 0.016
Ames 0.018
ROA 0.127
SkinSen 0.05
Carcinogencity 0.01
EI 0.015
Respiratory 0.904
NR-Aromatase 0.082
Antiviral No
Prediction 0.668071