Chemoinformaics analysis of (-)-7-EPI-ALPHA-SELINENE


Molecular Weight 204.357 nRot 1
Heavy Atom Molecular Weight 180.165 nRig 12
Exact Molecular Weight 204.188 nRing 2
Solubility: LogS -5.32 nHRing 0
Solubility: LogP 5.322 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 0.542
Synth 4.056
Natural Product Likeliness 3.247
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.023
Pgp-sub 0
HIA 0.004
CACO-2 -4.471
MDCK 0.0000127
BBB 0.809
PPB 0.947017
VDSS 3.277
FU 0.0359081
CYP1A2-inh 0.385
CYP1A2-sub 0.741
CYP2c19-inh 0.324
CYP2c19-sub 0.924
CYP2c9-inh 0.286
CYP2c9-sub 0.739
CYP2d6-inh 0.036
CYP2d6-sub 0.899
CYP3a4-inh 0.382
CYP3a4-sub 0.293
CL 13.979
T12 0.064
hERG 0.031
Ames 0.008
ROA 0.021
SkinSen 0.15
Carcinogencity 0.211
EI 0.933
Respiratory 0.444
NR-Aromatase 0.024
Antiviral Yes
Prediction 0.894664