Chemoinformaics analysis of 12-EPIDEHYDRONAPELLINE


Molecular Weight 357.494 nRot 1
Heavy Atom Molecular Weight 326.246 nRig 27
Exact Molecular Weight 357.23 nRing 9
Solubility: LogS -4.251 nHRing 4
Solubility: LogP 1.783 No. of Aliphatic Rings 9
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 57 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 9 No. Saturated Carbocycles 5
No. of Hydrogen atom 31 No. of Saturated Hetero Cycles 4
No. of Carbon atom 22 No. of Saturated Rings 9
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 4 APOL 60.9166
nHD 2 BPOL 34.5454
QED 0.706
Synth 7.976
Natural Product Likeliness 3.91
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.021
HIA 0.122
CACO-2 -4.907
MDCK 0.0000503
BBB 0.91
PPB 0.422692
VDSS 2.077
FU 0.627424
CYP1A2-inh 0.018
CYP1A2-sub 0.454
CYP2c19-inh 0.011
CYP2c19-sub 0.876
CYP2c9-inh 0.006
CYP2c9-sub 0.076
CYP2d6-inh 0.011
CYP2d6-sub 0.61
CYP3a4-inh 0.015
CYP3a4-sub 0.232
CL 12.647
T12 0.028
hERG 0.027
Ames 0.024
ROA 0.332
SkinSen 0.015
Carcinogencity 0.056
EI 0.007
Respiratory 0.953
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.694018