Chemoinformaics analysis of 4BETA-HYDROXYWITHANOLIDE-E


Molecular Weight 502.604 nRot 2
Heavy Atom Molecular Weight 464.3 nRig 31
Exact Molecular Weight 502.257 nRing 6
Solubility: LogS -3.66 nHRing 2
Solubility: LogP 1.661 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 74 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 36 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 1
No. of Carbon atom 28 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 78.5141
nHD 4 BPOL 43.3299
QED 0.386
Synth 5.995
Natural Product Likeliness 3
NR-PPAR-gamma 0.169
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.783
Pgp-sub 0.157
HIA 0.123
CACO-2 -5.167
MDCK 0.0000204
BBB 1
PPB 0.631333
VDSS 0.762
FU 0.234885
CYP1A2-inh 0.005
CYP1A2-sub 0.928
CYP2c19-inh 0.058
CYP2c19-sub 0.891
CYP2c9-inh 0.036
CYP2c9-sub 0.076
CYP2d6-inh 0.006
CYP2d6-sub 0.139
CYP3a4-inh 0.475
CYP3a4-sub 0.938
CL 7.775
T12 0.187
hERG 0.03
Ames 0.079
ROA 0.976
SkinSen 0.027
Carcinogencity 0.694
EI 0.008
Respiratory 0.706
NR-Aromatase 0.862
Antiviral Yes
Prediction 0.802145