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

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Chemoinformaics analysis of Dimalonylawobanin


Physiochemical Properties
Molecular Weight 945.765 nRot 16
Heavy Atom Molecular Weight 904.437 nRig 41
Exact Molecular Weight 945.193 nRing 6
Solubility: LogS -2.947 nHRing 3
Solubility: LogP 1.006 No. of Aliphatic Rings 2
Acid Count 2 No. of Aromatic Rings 4
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 108 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 67 No. of Aromatic Carbocycles 3
nHetero 25 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 41 No. of Saturated Hetero Cycles 2
No. of Carbon atom 42 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 22
No. of Oxygen atom 25 No. of Arom Bond 23
nHA 22 APOL 117.529
nHD 12 BPOL 59.3595
Medicinal Chemistry Properties
QED 0.017
Synth 5.699
Natural Product Likeliness 1.509
NR-PPAR-gamma 0.885
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.991
HIA 0.939
CACO-2 -7.002
Distribution
MDCK 0.0000415
BBB 0.023
PPB 0.844744
VDSS 0.573
Metabolism
FU 0.222294
CYP1A2-inh 0.018
CYP1A2-sub 0.001
CYP2c19-inh 0.013
CYP2c19-sub 0.028
CYP2c9-inh 0.002
CYP2c9-sub 0.263
CYP2d6-inh 0.005
CYP2d6-sub 0.071
CYP3a4-inh 0.028
CYP3a4-sub 0.001
Excretion
CL 2.501
T12 0.971
Toxicity
hERG 0.058
Ames 0.489
ROA 0.018
SkinSen 0.545
Carcinogencity 0.195
EI 0.012
Respiratory 0.014
NR-Aromatase 0.155
Antiviral Prediction
Antiviral Yes
Prediction 0.717449
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