Chemoinformaics analysis of 9-HYDROXY-4-(3,7-DIMETHYL-2,6-OCTADIENYLOXY)-PSORALEN


Molecular Weight 368.429 nRot 7
Heavy Atom Molecular Weight 344.237 nRig 18
Exact Molecular Weight 368.162 nRing 3
Solubility: LogS -5.448 nHRing 2
Solubility: LogP 6.176 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 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 13
No. of Oxygen atom 5 No. of Arom Bond 15
nHA 5 APOL 56.753
nHD 0 BPOL 31.889
QED 0.4
Synth 2.974
Natural Product Likeliness 1.882
NR-PPAR-gamma 0.038
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.694
Pgp-sub 0.01
HIA 0.007
CACO-2 -4.696
MDCK 0.0000191
BBB 0.006
PPB 0.745451
VDSS 1.539
FU 0.157737
CYP1A2-inh 0.963
CYP1A2-sub 0.249
CYP2c19-inh 0.96
CYP2c19-sub 0.139
CYP2c9-inh 0.914
CYP2c9-sub 0.825
CYP2d6-inh 0.592
CYP2d6-sub 0.53
CYP3a4-inh 0.619
CYP3a4-sub 0.166
CL 13.907
T12 0.111
hERG 0.038
Ames 0.162
ROA 0.193
SkinSen 0.172
Carcinogencity 0.734
EI 0.047
Respiratory 0.746
NR-Aromatase 0.826
Antiviral No
Prediction 0.521405