Chemoinformaics analysis of DEHYDRODIHYDROCOSTUS-LACTONE


Molecular Weight 232.323 nRot 0
Heavy Atom Molecular Weight 212.163 nRig 18
Exact Molecular Weight 232.146 nRing 3
Solubility: LogS -3.568 nHRing 1
Solubility: LogP 3.247 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 37 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 39.9899
nHD 0 BPOL 22.6681
QED 0.474
Synth 4.376
Natural Product Likeliness 2.923
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.006
CACO-2 -4.579
MDCK 0.0000357
BBB 0.993
PPB 0.597625
VDSS 1.085
FU 0.425225
CYP1A2-inh 0.237
CYP1A2-sub 0.341
CYP2c19-inh 0.06
CYP2c19-sub 0.648
CYP2c9-inh 0.041
CYP2c9-sub 0.167
CYP2d6-inh 0.024
CYP2d6-sub 0.766
CYP3a4-inh 0.39
CYP3a4-sub 0.314
CL 12.207
T12 0.05
hERG 0.018
Ames 0.037
ROA 0.738
SkinSen 0.023
Carcinogencity 0.319
EI 0.022
Respiratory 0.901
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.821247