Chemoinformaics analysis of 5-Azulenemethanol


Molecular Weight 158.2 nRot 1
Heavy Atom Molecular Weight 148.12 nRig 11
Exact Molecular Weight 158.073 nRing 2
Solubility: LogS -3.081 nHRing 0
Solubility: LogP 2.447 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 1 No. of Arom Bond 10
nHA 1 APOL 25.8399
nHD 1 BPOL 10.0321
QED 0.675
Synth 1.416
Natural Product Likeliness 0.107
NR-PPAR-gamma 0.093
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.008
HIA 0.005
CACO-2 -4.298
MDCK 0.0000169
BBB 0.688
PPB 0.823183
VDSS 1.744
FU 0.147399
CYP1A2-inh 0.981
CYP1A2-sub 0.386
CYP2c19-inh 0.662
CYP2c19-sub 0.069
CYP2c9-inh 0.201
CYP2c9-sub 0.147
CYP2d6-inh 0.062
CYP2d6-sub 0.762
CYP3a4-inh 0.041
CYP3a4-sub 0.335
CL 9.794
T12 0.664
hERG 0.069
Ames 0.455
ROA 0.11
SkinSen 0.771
Carcinogencity 0.495
EI 0.968
Respiratory 0.032
NR-Aromatase 0.016
Antiviral No
Prediction 0.754073