Chemoinformaics analysis of Vetiveryl acetate


Molecular Weight 262.393 nRot 1
Heavy Atom Molecular Weight 236.185 nRig 13
Exact Molecular Weight 262.193 nRing 2
Solubility: LogS -4.639 nHRing 0
Solubility: LogP 4.45 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 47.3306
nHD 0 BPOL 28.6874
QED 0.521
Synth 4.421
Natural Product Likeliness 2.368
NR-PPAR-gamma 0.013
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.028
Pgp-sub 0.013
HIA 0.037
CACO-2 -4.466
MDCK 0.0000198
BBB 0.654
PPB 0.971938
VDSS 3.603
FU 0.0381888
CYP1A2-inh 0.183
CYP1A2-sub 0.157
CYP2c19-inh 0.12
CYP2c19-sub 0.905
CYP2c9-inh 0.512
CYP2c9-sub 0.547
CYP2d6-inh 0.01
CYP2d6-sub 0.21
CYP3a4-inh 0.409
CYP3a4-sub 0.441
CL 11.26
T12 0.119
hERG 0.009
Ames 0.021
ROA 0.018
SkinSen 0.043
Carcinogencity 0.077
EI 0.106
Respiratory 0.03
NR-Aromatase 0.002
Antiviral Yes
Prediction 0.794971