Chemoinformaics analysis of ENT-16BETA,17-EPOXY-KAURANE


Molecular Weight 288.475 nRot 0
Heavy Atom Molecular Weight 256.219 nRig 22
Exact Molecular Weight 288.245 nRing 5
Solubility: LogS -6.193 nHRing 1
Solubility: LogP 5.794 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 53 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 55.5394
nHD 0 BPOL 33.8386
QED 0.559
Synth 5.878
Natural Product Likeliness 3.372
NR-PPAR-gamma 0.025
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.015
Pgp-sub 0
HIA 0.004
CACO-2 -5.029
MDCK 0.0000188
BBB 0.397
PPB 0.97631
VDSS 1.537
FU 0.0213153
CYP1A2-inh 0.052
CYP1A2-sub 0.591
CYP2c19-inh 0.127
CYP2c19-sub 0.932
CYP2c9-inh 0.221
CYP2c9-sub 0.577
CYP2d6-inh 0.189
CYP2d6-sub 0.786
CYP3a4-inh 0.52
CYP3a4-sub 0.2
CL 15.987
T12 0.052
hERG 0.013
Ames 0.018
ROA 0.062
SkinSen 0.151
Carcinogencity 0.037
EI 0.452
Respiratory 0.944
NR-Aromatase 0.737
Antiviral No
Prediction 0.656426