Chemoinformaics analysis of TRACHYLOBAN-19-OIC-ACID


Molecular Weight 302.458 nRot 1
Heavy Atom Molecular Weight 272.218 nRig 21
Exact Molecular Weight 302.225 nRing 6
Solubility: LogS -4.679 nHRing 0
Solubility: LogP 4.36 No. of Aliphatic Rings 6
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 6
Atoms Count 52 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 6
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 55.0078
nHD 1 BPOL 30.9642
QED 0.76
Synth 6.052
Natural Product Likeliness 3.388
NR-PPAR-gamma 0.791
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0
HIA 0.004
CACO-2 -5.213
MDCK 0.0000227
BBB 0.294
PPB 0.954516
VDSS 0.799
FU 0.0431386
CYP1A2-inh 0.015
CYP1A2-sub 0.671
CYP2c19-inh 0.019
CYP2c19-sub 0.906
CYP2c9-inh 0.109
CYP2c9-sub 0.249
CYP2d6-inh 0.014
CYP2d6-sub 0.218
CYP3a4-inh 0.186
CYP3a4-sub 0.092
CL 1.343
T12 0.128
hERG 0.006
Ames 0.013
ROA 0.083
SkinSen 0.04
Carcinogencity 0.052
EI 0.221
Respiratory 0.926
NR-Aromatase 0.136
Antiviral No
Prediction 0.766171