Chemoinformaics analysis of 23-HYDROXYBETULIN


Molecular Weight 458.727 nRot 3
Heavy Atom Molecular Weight 408.327 nRig 26
Exact Molecular Weight 458.376 nRing 5
Solubility: LogS -4.675 nHRing 0
Solubility: LogP 5 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 0.457
Synth 4.909
Natural Product Likeliness 3.092
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.018
Pgp-sub 0
HIA 0.011
CACO-2 -4.929
MDCK 0.0000127
BBB 0.455
PPB 0.960352
VDSS 1.126
FU 0.0252351
CYP1A2-inh 0.018
CYP1A2-sub 0.289
CYP2c19-inh 0.018
CYP2c19-sub 0.944
CYP2c9-inh 0.088
CYP2c9-sub 0.071
CYP2d6-inh 0.016
CYP2d6-sub 0.723
CYP3a4-inh 0.276
CYP3a4-sub 0.526
CL 14.162
T12 0.034
hERG 0.047
Ames 0.026
ROA 0.139
SkinSen 0.079
Carcinogencity 0.02
EI 0.01
Respiratory 0.872
NR-Aromatase 0.769
Antiviral No
Prediction 0.794337