Chemoinformaics analysis of Dehydrocostus lactone


Molecular Weight 230.307 nRot 0
Heavy Atom Molecular Weight 212.163 nRig 19
Exact Molecular Weight 230.131 nRing 3
Solubility: LogS -3.612 nHRing 1
Solubility: LogP 2.759 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 0.011
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.139
Pgp-sub 0
HIA 0.003
CACO-2 -4.597
MDCK 0.0000373
BBB 0.537
PPB 0.665242
VDSS 1.509
FU 0.302323
CYP1A2-inh 0.67
CYP1A2-sub 0.257
CYP2c19-inh 0.143
CYP2c19-sub 0.412
CYP2c9-inh 0.227
CYP2c9-sub 0.101
CYP2d6-inh 0.022
CYP2d6-sub 0.44
CYP3a4-inh 0.177
CYP3a4-sub 0.193
CL 11.138
T12 0.349
hERG 0.029
Ames 0.016
ROA 0.714
SkinSen 0.244
Carcinogencity 0.627
EI 0.699
Respiratory 0.978
NR-Aromatase 0.804
Antiviral Yes
Prediction 0.743148