Chemoinformaics analysis of NORTRICYCLOEKASANTALIC-ACID


Molecular Weight 395.503 nRot 7
Heavy Atom Molecular Weight 366.271 nRig 24
Exact Molecular Weight 395.221 nRing 6
Solubility: LogS -4.639 nHRing 1
Solubility: LogP 4.112 No. of Aliphatic Rings 4
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 58 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 29 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 4 No. Saturated Carbocycles 4
No. of Hydrogen atom 29 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 4
No. of Nitrogen atom 3 No. of Arom Atom 9
No. of Oxygen atom 3 No. of Arom Bond 10
nHA 4 APOL 63.453
nHD 2 BPOL 33.109
QED 0.694
Synth 3.619
Natural Product Likeliness -1.003
NR-PPAR-gamma 0.864
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.015
Pgp-sub 0.014
HIA 0.004
CACO-2 -4.929
MDCK 0.000027
BBB 0.053
PPB 0.924548
VDSS 0.326
FU 0.0273984
CYP1A2-inh 0.119
CYP1A2-sub 0.078
CYP2c19-inh 0.495
CYP2c19-sub 0.066
CYP2c9-inh 0.697
CYP2c9-sub 0.971
CYP2d6-inh 0.271
CYP2d6-sub 0.114
CYP3a4-inh 0.162
CYP3a4-sub 0.029
CL 2.941
T12 0.072
hERG 0.025
Ames 0.013
ROA 0.133
SkinSen 0.041
Carcinogencity 0.395
EI 0.015
Respiratory 0.607
NR-Aromatase 0.013
Antiviral Yes
Prediction 0.634596