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

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Chemoinformaics analysis of BOERHADIFFUSENE


Physiochemical Properties
Molecular Weight 414.762 nRot 11
Heavy Atom Molecular Weight 360.33 nRig 13
Exact Molecular Weight 414.423 nRing 2
Solubility: LogS -7.602 nHRing 0
Solubility: LogP 10.903 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 84 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 86.1068
nHD 0 BPOL 54.1732
Medicinal Chemistry Properties
QED 0.315
Synth 3.991
Natural Product Likeliness 1.801
NR-PPAR-gamma 0.033
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.005
Pgp-sub 0
HIA 0.006
CACO-2 -4.946
Distribution
MDCK 0.00000417
BBB 0.337
PPB 0.983809
VDSS 4.769
Metabolism
FU 0.0129407
CYP1A2-inh 0.06
CYP1A2-sub 0.246
CYP2c19-inh 0.187
CYP2c19-sub 0.834
CYP2c9-inh 0.085
CYP2c9-sub 0.932
CYP2d6-inh 0.159
CYP2d6-sub 0.914
CYP3a4-inh 0.408
CYP3a4-sub 0.161
Excretion
CL 3.111
T12 0.009
Toxicity
hERG 0.136
Ames 0.01
ROA 0.004
SkinSen 0.972
Carcinogencity 0.024
EI 0.444
Respiratory 0.335
NR-Aromatase 0.112
Antiviral Prediction
Antiviral No
Prediction 0.618995
OSADHI

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