Chemoinformaics analysis of Dehydrosesquicineole


Molecular Weight 220.356 nRot 3
Heavy Atom Molecular Weight 196.164 nRig 32
Exact Molecular Weight 220.183 nRing 3
Solubility: LogS -3.951 nHRing 2
Solubility: LogP 3.161 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 0.611
Synth 6.88
Natural Product Likeliness 2.955
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.462
Pgp-sub 0
HIA 0.004
CACO-2 -4.956
MDCK 0.0000661
BBB 0.306
PPB 0.92113
VDSS 1.133
FU 0.0296374
CYP1A2-inh 0.005
CYP1A2-sub 0.961
CYP2c19-inh 0.03
CYP2c19-sub 0.959
CYP2c9-inh 0.083
CYP2c9-sub 0.024
CYP2d6-inh 0.013
CYP2d6-sub 0.82
CYP3a4-inh 0.375
CYP3a4-sub 0.811
CL 23.955
T12 0.038
hERG 0.726
Ames 0.034
ROA 0.777
SkinSen 0.638
Carcinogencity 0.435
EI 0.006
Respiratory 0.96
NR-Aromatase 0.786
Antiviral Yes
Prediction 0.887209