OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of 8-Methoxypsoralen


Physiochemical Properties
Molecular Weight 216.192 nRot 1
Heavy Atom Molecular Weight 208.128 nRig 16
Exact Molecular Weight 216.042 nRing 3
Solubility: LogS -3.686 nHRing 2
Solubility: LogP 2.071 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 4 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 4 No. of Arom Bond 15
nHA 4 APOL 28.5823
nHD 0 BPOL 14.1017
Medicinal Chemistry Properties
QED 0.586
Synth 2.521
Natural Product Likeliness 1.258
NR-PPAR-gamma 0.141
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.006
Pgp-sub 0.003
HIA 0.007
CACO-2 -4.695
Distribution
MDCK 0.0000306
BBB 0.035
PPB 0.829626
VDSS 0.657
Metabolism
FU 0.132162
CYP1A2-inh 0.989
CYP1A2-sub 0.891
CYP2c19-inh 0.472
CYP2c19-sub 0.082
CYP2c9-inh 0.242
CYP2c9-sub 0.744
CYP2d6-inh 0.787
CYP2d6-sub 0.642
CYP3a4-inh 0.744
CYP3a4-sub 0.201
Excretion
CL 13.332
T12 0.772
Toxicity
hERG 0.034
Ames 0.268
ROA 0.174
SkinSen 0.183
Carcinogencity 0.89
EI 0.096
Respiratory 0.878
NR-Aromatase 0.773
Antiviral Prediction
Antiviral No
Prediction 0.625918
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