Chemoinformaics analysis of CHAMAZULENE-CARBOXYLIC-ACID


Molecular Weight 228.291 nRot 2
Heavy Atom Molecular Weight 212.163 nRig 12
Exact Molecular Weight 228.115 nRing 2
Solubility: LogS -4.155 nHRing 0
Solubility: LogP 4.017 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 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 2 No. of Arom Bond 10
nHA 1 APOL 37.3227
nHD 1 BPOL 16.9193
QED 0.852
Synth 2.362
Natural Product Likeliness 0.156
NR-PPAR-gamma 0.961
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.023
HIA 0.004
CACO-2 -4.587
MDCK 0.0000263
BBB 0.345
PPB 0.970438
VDSS 0.264
FU 0.0142858
CYP1A2-inh 0.391
CYP1A2-sub 0.899
CYP2c19-inh 0.177
CYP2c19-sub 0.405
CYP2c9-inh 0.194
CYP2c9-sub 0.945
CYP2d6-inh 0.02
CYP2d6-sub 0.416
CYP3a4-inh 0.089
CYP3a4-sub 0.239
CL 0.669
T12 0.35
hERG 0.025
Ames 0.026
ROA 0.404
SkinSen 0.065
Carcinogencity 0.095
EI 0.257
Respiratory 0.033
NR-Aromatase 0.025
Antiviral No
Prediction 0.696455