Chemoinformaics analysis of Icosahydropicenic acid


Molecular Weight 342.523 nRot 1
Heavy Atom Molecular Weight 308.251 nRig 27
Exact Molecular Weight 342.256 nRing 5
Solubility: LogS -4.575 nHRing 0
Solubility: LogP 6.226 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 59 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 62.685
nHD 1 BPOL 34.977
QED 0.652
Synth 4.236
Natural Product Likeliness 1.184
NR-PPAR-gamma 0.3
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.942
Pgp-sub 0
HIA 0.025
CACO-2 -4.824
MDCK 0.0000689
BBB 0.026
PPB 0.988315
VDSS 1.091
FU 0.00513104
CYP1A2-inh 0.196
CYP1A2-sub 0.802
CYP2c19-inh 0.139
CYP2c19-sub 0.321
CYP2c9-inh 0.353
CYP2c9-sub 0.779
CYP2d6-inh 0.05
CYP2d6-sub 0.07
CYP3a4-inh 0.109
CYP3a4-sub 0.533
CL 2.595
T12 0.031
hERG 0.221
Ames 0.01
ROA 0.04
SkinSen 0.845
Carcinogencity 0.052
EI 0.023
Respiratory 0.947
NR-Aromatase 0.02
Antiviral Yes
Prediction 0.592112