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

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Chemoinformaics analysis of DL-Tryptophan


Physiochemical Properties
Molecular Weight 204.229 nRot 3
Heavy Atom Molecular Weight 192.133 nRig 11
Exact Molecular Weight 204.09 nRing 2
Solubility: LogS -1.764 nHRing 1
Solubility: LogP -1.234 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 2 No. of Arom Bond 10
nHA 2 APOL 30.1755
nHD 3 BPOL 12.9065
Medicinal Chemistry Properties
QED 0.701
Synth 2.301
Natural Product Likeliness 0.392
NR-PPAR-gamma 0.015
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.101
HIA 0.01
CACO-2 -5.166
Distribution
MDCK 0.000018
BBB 0.765
PPB 0.336124
VDSS 0.356
Metabolism
FU 0.708301
CYP1A2-inh 0.126
CYP1A2-sub 0.079
CYP2c19-inh 0.068
CYP2c19-sub 0.062
CYP2c9-inh 0.012
CYP2c9-sub 0.659
CYP2d6-inh 0.089
CYP2d6-sub 0.549
CYP3a4-inh 0.019
CYP3a4-sub 0.058
Excretion
CL 11.879
T12 0.873
Toxicity
hERG 0.084
Ames 0.011
ROA 0.871
SkinSen 0.372
Carcinogencity 0.111
EI 0.072
Respiratory 0.243
NR-Aromatase 0.048
Antiviral Prediction
Antiviral No
Prediction 0.672431
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