Chemoinformaics analysis of 3-OXO-ANTICOPALIC-ACID


Molecular Weight 456.711 nRot 1
Heavy Atom Molecular Weight 408.327 nRig 28
Exact Molecular Weight 456.36 nRing 5
Solubility: LogS -5.208 nHRing 0
Solubility: LogP 5.768 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 81 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 84.5121
nHD 1 BPOL 49.8899
QED 0.444
Synth 4.867
Natural Product Likeliness 2.668
NR-PPAR-gamma 0.903
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0
HIA 0.027
CACO-2 -5.247
MDCK 0.0000101
BBB 0.299
PPB 0.97702
VDSS 1.126
FU 0.0240165
CYP1A2-inh 0.004
CYP1A2-sub 0.749
CYP2c19-inh 0.013
CYP2c19-sub 0.955
CYP2c9-inh 0.055
CYP2c9-sub 0.176
CYP2d6-inh 0.009
CYP2d6-sub 0.236
CYP3a4-inh 0.11
CYP3a4-sub 0.192
CL 2.519
T12 0.108
hERG 0.005
Ames 0.031
ROA 0.175
SkinSen 0.042
Carcinogencity 0.022
EI 0.539
Respiratory 0.795
NR-Aromatase 0.688
Antiviral No
Prediction 0.660446