Chemoinformaics analysis of 2-Epi-Jatrogrossidione


Molecular Weight 312.409 nRot 1
Heavy Atom Molecular Weight 288.217 nRig 19
Exact Molecular Weight 312.173 nRing 3
Solubility: LogS -3.966 nHRing 0
Solubility: LogP 3.152 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 47 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 51.809
nHD 1 BPOL 25.813
QED 0.803
Synth 4.492
Natural Product Likeliness 1.63
NR-PPAR-gamma 0.476
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.638
Pgp-sub 0.042
HIA 0.005
CACO-2 -4.648
MDCK 0.0000142
BBB 0.91
PPB 0.930488
VDSS 1.417
FU 0.0297174
CYP1A2-inh 0.11
CYP1A2-sub 0.944
CYP2c19-inh 0.15
CYP2c19-sub 0.926
CYP2c9-inh 0.32
CYP2c9-sub 0.876
CYP2d6-inh 0.031
CYP2d6-sub 0.311
CYP3a4-inh 0.651
CYP3a4-sub 0.709
CL 1.817
T12 0.033
hERG 0.046
Ames 0.236
ROA 0.501
SkinSen 0.043
Carcinogencity 0.048
EI 0.016
Respiratory 0.879
NR-Aromatase 0.683
Antiviral No
Prediction 0.751958