Chemoinformaics analysis of Dihydrocostus-Lactone


Molecular Weight 230.307 nRot 0
Heavy Atom Molecular Weight 212.163 nRig 19
Exact Molecular Weight 230.131 nRing 3
Solubility: LogS -3.506 nHRing 1
Solubility: LogP 2.639 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 35 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 18 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 38.6563
nHD 0 BPOL 20.6617
QED 0.363
Synth 4.402
Natural Product Likeliness 2.999
NR-PPAR-gamma 0.083
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.025
Pgp-sub 0
HIA 0.003
CACO-2 -4.578
MDCK 0.0000555
BBB 0.977
PPB 0.780464
VDSS 1.245
FU 0.159198
CYP1A2-inh 0.399
CYP1A2-sub 0.499
CYP2c19-inh 0.126
CYP2c19-sub 0.229
CYP2c9-inh 0.208
CYP2c9-sub 0.109
CYP2d6-inh 0.056
CYP2d6-sub 0.75
CYP3a4-inh 0.095
CYP3a4-sub 0.203
CL 12.016
T12 0.051
hERG 0.01
Ames 0.036
ROA 0.839
SkinSen 0.064
Carcinogencity 0.663
EI 0.118
Respiratory 0.959
NR-Aromatase 0.087
Antiviral Yes
Prediction 0.743148