Chemoinformaics analysis of Cis-Linalol-Epoxide


Molecular Weight 170.252 nRot 4
Heavy Atom Molecular Weight 152.108 nRig 4
Exact Molecular Weight 170.131 nRing 1
Solubility: LogS -1.202 nHRing 1
Solubility: LogP 1.678 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 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 30.3063
nHD 1 BPOL 19.7937
QED 0.516
Synth 3.906
Natural Product Likeliness 3.216
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.326
MDCK 0.0000244
BBB 0.978
PPB 0.478817
VDSS 1.504
FU 0.522428
CYP1A2-inh 0.021
CYP1A2-sub 0.5
CYP2c19-inh 0.034
CYP2c19-sub 0.862
CYP2c9-inh 0.013
CYP2c9-sub 0.213
CYP2d6-inh 0.006
CYP2d6-sub 0.321
CYP3a4-inh 0.161
CYP3a4-sub 0.367
CL 8.118
T12 0.462
hERG 0.014
Ames 0.033
ROA 0.045
SkinSen 0.154
Carcinogencity 0.232
EI 0.889
Respiratory 0.149
NR-Aromatase 0.018
Antiviral No
Prediction 0.928563