Chemoinformaics analysis of ENT-15BETA,16-EPOXY-KAURAN-17-OL


Molecular Weight 304.474 nRot 1
Heavy Atom Molecular Weight 272.218 nRig 21
Exact Molecular Weight 304.24 nRing 5
Solubility: LogS -5.323 nHRing 1
Solubility: LogP 4.677 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 54 No. of Aliphatic Hetero Cycles 1
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 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 2 No. of Arom Bond 0
nHA 2 APOL 56.3414
nHD 1 BPOL 33.8386
QED 0.738
Synth 5.882
Natural Product Likeliness 3.602
NR-PPAR-gamma 0.061
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.081
Pgp-sub 0
HIA 0.004
CACO-2 -4.938
MDCK 0.0000246
BBB 0.678
PPB 0.959834
VDSS 1.554
FU 0.0364928
CYP1A2-inh 0.058
CYP1A2-sub 0.652
CYP2c19-inh 0.055
CYP2c19-sub 0.918
CYP2c9-inh 0.269
CYP2c9-sub 0.224
CYP2d6-inh 0.037
CYP2d6-sub 0.863
CYP3a4-inh 0.335
CYP3a4-sub 0.183
CL 13.34
T12 0.08
hERG 0.01
Ames 0.034
ROA 0.085
SkinSen 0.169
Carcinogencity 0.082
EI 0.82
Respiratory 0.959
NR-Aromatase 0.833
Antiviral No
Prediction 0.73418