Chemoinformaics analysis of alpha-Vetispirene


Molecular Weight 202.341 nRot 1
Heavy Atom Molecular Weight 180.165 nRig 12
Exact Molecular Weight 202.172 nRing 2
Solubility: LogS -4.897 nHRing 0
Solubility: LogP 4.6 No. of Aliphatic Rings 2
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 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 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 39.7194
nHD 0 BPOL 22.0706
QED 0.543
Synth 4.849
Natural Product Likeliness 2.164
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.073
Pgp-sub 0
HIA 0.002
CACO-2 -4.449
MDCK 0.00000934
BBB 0.24
PPB 0.943047
VDSS 2.489
FU 0.056983
CYP1A2-inh 0.876
CYP1A2-sub 0.661
CYP2c19-inh 0.783
CYP2c19-sub 0.884
CYP2c9-inh 0.526
CYP2c9-sub 0.726
CYP2d6-inh 0.577
CYP2d6-sub 0.743
CYP3a4-inh 0.429
CYP3a4-sub 0.331
CL 11.782
T12 0.213
hERG 0.085
Ames 0.006
ROA 0.089
SkinSen 0.945
Carcinogencity 0.357
EI 0.829
Respiratory 0.729
NR-Aromatase 0.438
Antiviral Yes
Prediction 0.824764