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

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Chemoinformaics analysis of Tetrahydroharman


Physiochemical Properties
Molecular Weight 186.258 nRot 0
Heavy Atom Molecular Weight 172.146 nRig 15
Exact Molecular Weight 186.116 nRing 3
Solubility: LogS -1.536 nHRing 2
Solubility: LogP 1.981 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 0 No. of Arom Bond 10
nHA 1 APOL 31.5751
nHD 2 BPOL 15.1849
Medicinal Chemistry Properties
QED 0.649
Synth 2.803
Natural Product Likeliness 0.81
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.845
HIA 0.005
CACO-2 -4.883
Distribution
MDCK 0.0000132
BBB 0.755
PPB 0.314604
VDSS 2.852
Metabolism
FU 0.631875
CYP1A2-inh 0.478
CYP1A2-sub 0.912
CYP2c19-inh 0.074
CYP2c19-sub 0.4
CYP2c9-inh 0.005
CYP2c9-sub 0.106
CYP2d6-inh 0.856
CYP2d6-sub 0.914
CYP3a4-inh 0.034
CYP3a4-sub 0.494
Excretion
CL 5.084
T12 0.489
Toxicity
hERG 0.51
Ames 0.496
ROA 0.977
SkinSen 0.168
Carcinogencity 0.219
EI 0.05
Respiratory 0.978
NR-Aromatase 0.02
Antiviral Prediction
Antiviral No
Prediction 0.668058
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