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

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Chemoinformaics analysis of CINNAMTANNIN-B-2


Physiochemical Properties
Molecular Weight 1153.02 nRot 6
Heavy Atom Molecular Weight 1104.64 nRig 71
Exact Molecular Weight 1152.25 nRing 13
Solubility: LogS -3.099 nHRing 5
Solubility: LogP 3.55 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 8
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 132 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 84 No. of Aromatic Carbocycles 8
nHetero 24 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 60 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 48
No. of Oxygen atom 24 No. of Arom Bond 48
nHA 24 APOL 151.454
nHD 19 BPOL 56.8339
Medicinal Chemistry Properties
QED 0.089
Synth 7.103
Natural Product Likeliness 1.369
NR-PPAR-gamma 0.754
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.049
Pgp-sub 0
HIA 1
CACO-2 -7.185
Distribution
MDCK 0.00000165
BBB 0
PPB 0.82586
VDSS -0.034
Metabolism
FU 0.227207
CYP1A2-inh 0
CYP1A2-sub 0.05
CYP2c19-inh 0.006
CYP2c19-sub 0.031
CYP2c9-inh 0.08
CYP2c9-sub 0.933
CYP2d6-inh 0
CYP2d6-sub 0.132
CYP3a4-inh 0.007
CYP3a4-sub 0.919
Excretion
CL 8.504
T12 0.113
Toxicity
hERG 0.002
Ames 0.107
ROA 0.948
SkinSen 0.964
Carcinogencity 0.021
EI 0.939
Respiratory 0.001
NR-Aromatase 0.288
Antiviral Prediction
Antiviral Yes
Prediction 0.740375
OSADHI

A database of all the medicinal plants having PAN India presence.
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