Chemoinformaics analysis of CHRYSOPHANIC-ACID-DIMER


Molecular Weight 474.374 nRot 9
Heavy Atom Molecular Weight 456.23 nRig 18
Exact Molecular Weight 474.08 nRing 2
Solubility: LogS -3.503 nHRing 0
Solubility: LogP 1.672 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 12 No. of Arom Bond 12
nHA 10 APOL 58.3663
nHD 6 BPOL 25.0017
QED 0.172
Synth 3.514
Natural Product Likeliness 0.705
NR-PPAR-gamma 0.851
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.009
HIA 0.59
CACO-2 -6.45
MDCK 0.0000107
BBB 0.074
PPB 0.988276
VDSS 0.296
FU 0.0165457
CYP1A2-inh 0.057
CYP1A2-sub 0.01
CYP2c19-inh 0.07
CYP2c19-sub 0.029
CYP2c9-inh 0.402
CYP2c9-sub 0.925
CYP2d6-inh 0.01
CYP2d6-sub 0.122
CYP3a4-inh 0.066
CYP3a4-sub 0.007
CL 4.971
T12 0.974
hERG 0.01
Ames 0.004
ROA 0.099
SkinSen 0.906
Carcinogencity 0.127
EI 0.351
Respiratory 0.019
NR-Aromatase 0.106
Antiviral Yes
Prediction 0.741912