Chemoinformaics analysis of (20s)-3beta-30-dihydroxylupane


Molecular Weight 444.744 nRot 1
Heavy Atom Molecular Weight 392.328 nRig 25
Exact Molecular Weight 444.397 nRing 5
Solubility: LogS -4.884 nHRing 0
Solubility: LogP 6.553 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 2 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 2 No. of Arom Bond 0
nHA 2 APOL 86.3772
nHD 2 BPOL 52.1668
QED 0.448
Synth 4.747
Natural Product Likeliness 2.96
NR-PPAR-gamma 0.014
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.041
Pgp-sub 0
HIA 0.003
CACO-2 -5.092
MDCK 0.000024
BBB 0.029
PPB 0.943215
VDSS 1.133
FU 0.0158457
CYP1A2-inh 0.034
CYP1A2-sub 0.488
CYP2c19-inh 0.071
CYP2c19-sub 0.944
CYP2c9-inh 0.114
CYP2c9-sub 0.584
CYP2d6-inh 0.027
CYP2d6-sub 0.59
CYP3a4-inh 0.188
CYP3a4-sub 0.326
CL 3.866
T12 0.147
hERG 0.09
Ames 0.001
ROA 0.102
SkinSen 0.727
Carcinogencity 0.003
EI 0.856
Respiratory 0.87
NR-Aromatase 0.027
Antiviral No
Prediction 0.9003