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

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Chemoinformaics analysis of Theobromine


Physiochemical Properties
Molecular Weight 180.167 nRot 0
Heavy Atom Molecular Weight 172.103 nRig 12
Exact Molecular Weight 180.065 nRing 2
Solubility: LogS -2.504 nHRing 2
Solubility: LogP -0.623 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 6 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 7 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 9
No. of Oxygen atom 2 No. of Arom Bond 10
nHA 5 APOL 23.0283
nHD 1 BPOL 14.8917
Medicinal Chemistry Properties
QED 0.562
Synth 2.472
Natural Product Likeliness -1.114
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.622
HIA 0.042
CACO-2 -5.332
Distribution
MDCK 0.0000083
BBB 0.773
PPB 0.351455
VDSS 1.386
Metabolism
FU 0.643338
CYP1A2-inh 0.026
CYP1A2-sub 0.976
CYP2c19-inh 0.024
CYP2c19-sub 0.057
CYP2c9-inh 0.003
CYP2c9-sub 0.235
CYP2d6-inh 0.004
CYP2d6-sub 0.104
CYP3a4-inh 0.004
CYP3a4-sub 0.131
Excretion
CL 5.745
T12 0.914
Toxicity
hERG 0.008
Ames 0.052
ROA 0.291
SkinSen 0.04
Carcinogencity 0.112
EI 0.07
Respiratory 0.534
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.67944
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A database of all the medicinal plants having PAN India presence.
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