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

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Chemoinformaics analysis of GRANDISIN


Physiochemical Properties
Molecular Weight 432.513 nRot 8
Heavy Atom Molecular Weight 400.257 nRig 17
Exact Molecular Weight 432.215 nRing 3
Solubility: LogS -4.963 nHRing 1
Solubility: LogP 3.42 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 63 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 1
No. of Carbon atom 24 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 67.0314
nHD 0 BPOL 44.2546
Medicinal Chemistry Properties
QED 0.592
Synth 3.311
Natural Product Likeliness 0.692
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.999
Pgp-sub 0.006
HIA 0.005
CACO-2 -4.81
Distribution
MDCK 0.0000291
BBB 0.08
PPB 0.780275
VDSS 0.834
Metabolism
FU 0.119248
CYP1A2-inh 0.017
CYP1A2-sub 0.98
CYP2c19-inh 0.374
CYP2c19-sub 0.958
CYP2c9-inh 0.451
CYP2c9-sub 0.805
CYP2d6-inh 0.004
CYP2d6-sub 0.919
CYP3a4-inh 0.892
CYP3a4-sub 0.926
Excretion
CL 7.397
T12 0.246
Toxicity
hERG 0.093
Ames 0.088
ROA 0.301
SkinSen 0.367
Carcinogencity 0.028
EI 0.019
Respiratory 0.066
NR-Aromatase 0.618
Antiviral Prediction
Antiviral Yes
Prediction 0.753617
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A database of all the medicinal plants having PAN India presence.
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