Chemoinformaics analysis of ENT-KAURAN-16BETA,17-DIOL


Molecular Weight 306.49 nRot 1
Heavy Atom Molecular Weight 272.218 nRig 19
Exact Molecular Weight 306.256 nRing 4
Solubility: LogS -4.814 nHRing 0
Solubility: LogP 4.614 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 56 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 57.675
nHD 2 BPOL 34.109
QED 0.764
Synth 5.532
Natural Product Likeliness 3.499
NR-PPAR-gamma 0.018
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.021
Pgp-sub 0
HIA 0.006
CACO-2 -4.896
MDCK 0.0000156
BBB 0.734
PPB 0.949136
VDSS 1.37
FU 0.0500525
CYP1A2-inh 0.026
CYP1A2-sub 0.373
CYP2c19-inh 0.05
CYP2c19-sub 0.86
CYP2c9-inh 0.191
CYP2c9-sub 0.492
CYP2d6-inh 0.048
CYP2d6-sub 0.692
CYP3a4-inh 0.493
CYP3a4-sub 0.156
CL 13.567
T12 0.099
hERG 0.015
Ames 0.013
ROA 0.036
SkinSen 0.089
Carcinogencity 0.027
EI 0.234
Respiratory 0.895
NR-Aromatase 0.824
Antiviral No
Prediction 0.667593