Chemoinformaics analysis of 8-hydroxy-5-methoxy-psoralen


Molecular Weight 232.191 nRot 1
Heavy Atom Molecular Weight 224.127 nRig 16
Exact Molecular Weight 232.037 nRing 3
Solubility: LogS -3.275 nHRing 2
Solubility: LogP 1.685 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 13
No. of Oxygen atom 5 No. of Arom Bond 15
nHA 5 APOL 29.3843
nHD 1 BPOL 14.1017
QED 0.651
Synth 2.651
Natural Product Likeliness 1.43
NR-PPAR-gamma 0.94
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 0.004
HIA 0.018
CACO-2 -4.856
MDCK 0.0000262
BBB 0.02
PPB 0.819894
VDSS 0.763
FU 0.159611
CYP1A2-inh 0.974
CYP1A2-sub 0.899
CYP2c19-inh 0.241
CYP2c19-sub 0.085
CYP2c9-inh 0.397
CYP2c9-sub 0.661
CYP2d6-inh 0.712
CYP2d6-sub 0.434
CYP3a4-inh 0.522
CYP3a4-sub 0.182
CL 14.175
T12 0.826
hERG 0.031
Ames 0.174
ROA 0.875
SkinSen 0.608
Carcinogencity 0.87
EI 0.205
Respiratory 0.727
NR-Aromatase 0.819
Antiviral No
Prediction 0.558911