Chemoinformaics analysis of 1,2-Dehydrosesquicineole


Molecular Weight 220.356 nRot 3
Heavy Atom Molecular Weight 196.164 nRig 22
Exact Molecular Weight 220.183 nRing 3
Solubility: LogS -4.218 nHRing 2
Solubility: LogP 1.941 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 40 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 41.855
nHD 0 BPOL 25.813
QED 0.748
Synth 4.191
Natural Product Likeliness 2.816
NR-PPAR-gamma 0.016
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.729
Pgp-sub 0.004
HIA 0.043
CACO-2 -4.813
MDCK 0.0000257
BBB 0.966
PPB 0.915045
VDSS 1.194
FU 0.0525431
CYP1A2-inh 0.025
CYP1A2-sub 0.747
CYP2c19-inh 0.101
CYP2c19-sub 0.841
CYP2c9-inh 0.088
CYP2c9-sub 0.556
CYP2d6-inh 0.155
CYP2d6-sub 0.091
CYP3a4-inh 0.605
CYP3a4-sub 0.856
CL 15.153
T12 0.852
hERG 0.019
Ames 0.011
ROA 0.168
SkinSen 0.027
Carcinogencity 0.91
EI 0.012
Respiratory 0.918
NR-Aromatase 0.231
Antiviral Yes
Prediction 0.887209