Chemoinformaics analysis of  Cevinilic-Delta-Lactone


Molecular Weight 178.14 nRot 1
Heavy Atom Molecular Weight 168.06 nRig 7
Exact Molecular Weight 178.048 nRing 1
Solubility: LogS -0.081 nHRing 1
Solubility: LogP -2.169 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 1
No. of Carbon atom 6 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 21.4999
nHD 4 BPOL 12.6361
QED 0.34
Synth 4.335
Natural Product Likeliness 2.002
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.005
Pgp-sub 0.045
HIA 0.075
CACO-2 -5.311
MDCK 0.0012741
BBB 0.38
PPB 0.110833
VDSS 0.909
FU 0.840565
CYP1A2-inh 0.015
CYP1A2-sub 0.057
CYP2c19-inh 0.018
CYP2c19-sub 0.079
CYP2c9-inh 0.002
CYP2c9-sub 0.169
CYP2d6-inh 0.004
CYP2d6-sub 0.137
CYP3a4-inh 0.004
CYP3a4-sub 0.017
CL 1.649
T12 0.897
hERG 0.054
Ames 0.364
ROA 0.085
SkinSen 0.104
Carcinogencity 0.024
EI 0.046
Respiratory 0.039
NR-Aromatase 0.004
Antiviral No
Prediction 0.889918