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

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Chemoinformaics analysis of Grandinin


Physiochemical Properties
Molecular Weight 1066.75 nRot 2
Heavy Atom Molecular Weight 1032.48 nRig 64
Exact Molecular Weight 1066.11 nRing 11
Solubility: LogS -2.781 nHRing 6
Solubility: LogP 0.896 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 5
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 110 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 76 No. of Aromatic Carbocycles 5
nHetero 30 No. of Aromatic Hetero Cycles 0
nBridge Head 6 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 1
No. of Carbon atom 46 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 30
No. of Oxygen atom 30 No. of Arom Bond 30
nHA 30 APOL 123.551
nHD 19 BPOL 48.865
Medicinal Chemistry Properties
QED 0.058
Synth 7.908
Natural Product Likeliness 1.178
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.245
Pgp-sub 0.001
HIA 1
CACO-2 -7.182
Distribution
MDCK 0.00000256
BBB 0
PPB 0.819238
VDSS 0.406
Metabolism
FU 0.727495
CYP1A2-inh 0.002
CYP1A2-sub 0.001
CYP2c19-inh 0.001
CYP2c19-sub 0.018
CYP2c9-inh 0.038
CYP2c9-sub 0.01
CYP2d6-inh 0
CYP2d6-sub 0.046
CYP3a4-inh 0.001
CYP3a4-sub 0.001
Excretion
CL 6.299
T12 0.809
Toxicity
hERG 0.004
Ames 0.063
ROA 0
SkinSen 0.895
Carcinogencity 0.001
EI 0.885
Respiratory 0
NR-Aromatase 0.069
Antiviral Prediction
Antiviral Yes
Prediction 0.68277
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