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

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Chemoinformaics analysis of Laevigatin A


Physiochemical Properties
Molecular Weight 802.559 nRot 6
Heavy Atom Molecular Weight 776.351 nRig 41
Exact Molecular Weight 802.086 nRing 6
Solubility: LogS -2.401 nHRing 2
Solubility: LogP 1.142 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 83 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 57 No. of Aromatic Carbocycles 4
nHetero 23 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 34 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 23 No. of Arom Bond 24
nHA 22 APOL 92.5626
nHD 14 BPOL 38.2354
Medicinal Chemistry Properties
QED 0.072
Synth 5.506
Natural Product Likeliness 1.405
NR-PPAR-gamma 0.038
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.021
Pgp-sub 0.004
HIA 0.997
CACO-2 -7.14
Distribution
MDCK 0.00000426
BBB 0.002
PPB 0.880776
VDSS 0.472
Metabolism
FU 0.400982
CYP1A2-inh 0.044
CYP1A2-sub 0.002
CYP2c19-inh 0.005
CYP2c19-sub 0.017
CYP2c9-inh 0.237
CYP2c9-sub 0.009
CYP2d6-inh 0
CYP2d6-sub 0.045
CYP3a4-inh 0.002
CYP3a4-sub 0.001
Excretion
CL 6.198
T12 0.972
Toxicity
hERG 0.019
Ames 0.061
ROA 0
SkinSen 0.937
Carcinogencity 0.011
EI 0.892
Respiratory 0.004
NR-Aromatase 0.078
Antiviral Prediction
Antiviral Yes
Prediction 0.761223
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