Chemoinformaics analysis of 7-EPI-SESQUITHUJENE


Molecular Weight 204.357 nRot 4
Heavy Atom Molecular Weight 180.165 nRig 8
Exact Molecular Weight 204.188 nRing 2
Solubility: LogS -5.657 nHRing 0
Solubility: LogP 5.696 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 0 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 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 41.053
nHD 0 BPOL 24.077
QED 0.581
Synth 4.527
Natural Product Likeliness 3.209
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.022
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.429
MDCK 0.000015
BBB 0.432
PPB 0.967162
VDSS 4.2
FU 0.0340676
CYP1A2-inh 0.79
CYP1A2-sub 0.307
CYP2c19-inh 0.507
CYP2c19-sub 0.905
CYP2c9-inh 0.384
CYP2c9-sub 0.613
CYP2d6-inh 0.237
CYP2d6-sub 0.395
CYP3a4-inh 0.573
CYP3a4-sub 0.263
CL 19.101
T12 0.06
hERG 0.026
Ames 0.006
ROA 0.054
SkinSen 0.211
Carcinogencity 0.148
EI 0.959
Respiratory 0.083
NR-Aromatase 0.011
Antiviral Yes
Prediction 0.832229