Chemoinformaics analysis of 7-Isopropyl-1,4-dimethyl-azulen-2-ol


Molecular Weight 214.308 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 11
Exact Molecular Weight 214.136 nRing 2
Solubility: LogS -5.019 nHRing 0
Solubility: LogP 4.704 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 2
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 1 No. of Arom Bond 11
nHA 1 APOL 37.8543
nHD 1 BPOL 18.0577
QED 0.751
Synth 2.197
Natural Product Likeliness 0.869
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.354
Pgp-sub 0.037
HIA 0.015
CACO-2 -4.743
MDCK 0.0000188
BBB 0.741
PPB 0.974936
VDSS 1.331
FU 0.0152044
CYP1A2-inh 0.941
CYP1A2-sub 0.954
CYP2c19-inh 0.765
CYP2c19-sub 0.682
CYP2c9-inh 0.598
CYP2c9-sub 0.895
CYP2d6-inh 0.915
CYP2d6-sub 0.927
CYP3a4-inh 0.478
CYP3a4-sub 0.456
CL 7.893
T12 0.222
hERG 0.02
Ames 0.632
ROA 0.249
SkinSen 0.764
Carcinogencity 0.668
EI 0.986
Respiratory 0.846
NR-Aromatase 0.031
Antiviral No
Prediction 0.584564