Chemoinformaics analysis of trimethyl psoralen


Molecular Weight 228.247 nRot 0
Heavy Atom Molecular Weight 216.151 nRig 16
Exact Molecular Weight 228.079 nRing 3
Solubility: LogS -5.546 nHRing 2
Solubility: LogP 3.544 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 13
No. of Oxygen atom 3 No. of Arom Bond 15
nHA 3 APOL 33.7875
nHD 0 BPOL 16.3785
QED 0.553
Synth 2.516
Natural Product Likeliness 0.28
NR-PPAR-gamma 0.015
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.975
HIA 0.008
CACO-2 -4.741
MDCK 0.0000198
BBB 0.023
PPB 0.841979
VDSS 0.746
FU 0.0865839
CYP1A2-inh 0.966
CYP1A2-sub 0.966
CYP2c19-inh 0.626
CYP2c19-sub 0.491
CYP2c9-inh 0.261
CYP2c9-sub 0.737
CYP2d6-inh 0.586
CYP2d6-sub 0.883
CYP3a4-inh 0.486
CYP3a4-sub 0.277
CL 11.448
T12 0.442
hERG 0.003
Ames 0.099
ROA 0.092
SkinSen 0.221
Carcinogencity 0.895
EI 0.066
Respiratory 0.344
NR-Aromatase 0.884
Antiviral Yes
Prediction 0.647481