Chemoinformaics analysis of Junipediol A


Molecular Weight 266.293 nRot 1
Heavy Atom Molecular Weight 248.149 nRig 18
Exact Molecular Weight 266.115 nRing 4
Solubility: LogS -1.453 nHRing 2
Solubility: LogP 0.696 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 37 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 2
No. of Carbon atom 14 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 39.3923
nHD 2 BPOL 22.3977
QED 0.524
Synth 5.922
Natural Product Likeliness 3.168
NR-PPAR-gamma 0.051
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.001
HIA 0.045
CACO-2 -4.961
MDCK 0.0000153
BBB 0.993
PPB 0.240838
VDSS 0.8
FU 0.706187
CYP1A2-inh 0.02
CYP1A2-sub 0.813
CYP2c19-inh 0.022
CYP2c19-sub 0.758
CYP2c9-inh 0.013
CYP2c9-sub 0.075
CYP2d6-inh 0.003
CYP2d6-sub 0.278
CYP3a4-inh 0.103
CYP3a4-sub 0.395
CL 7.739
T12 0.06
hERG 0.015
Ames 0.037
ROA 0.954
SkinSen 0.117
Carcinogencity 0.244
EI 0.015
Respiratory 0.146
NR-Aromatase 0.738
Antiviral Yes
Prediction 0.746806