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

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Chemoinformaics analysis of Laevigatin C


Physiochemical Properties
Molecular Weight 1569.09 nRot 7
Heavy Atom Molecular Weight 1520.7 nRig 90
Exact Molecular Weight 1568.15 nRing 13
Solubility: LogS -3.43 nHRing 5
Solubility: LogP 2.125 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 8
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 160 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 112 No. of Aromatic Carbocycles 8
nHetero 44 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 2
No. of Carbon atom 68 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 48
No. of Oxygen atom 44 No. of Arom Bond 48
nHA 44 APOL 180.854
nHD 25 BPOL 74.1939
Medicinal Chemistry Properties
QED 0.061
Synth 7.769
Natural Product Likeliness 0.83
NR-PPAR-gamma 0
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.037
Pgp-sub 0
HIA 1
CACO-2 -7.681
Distribution
MDCK 0.00000277
BBB 0
PPB 0.92117
VDSS -0.19
Metabolism
FU 3.42975
CYP1A2-inh 0.02
CYP1A2-sub 0
CYP2c19-inh 0.002
CYP2c19-sub 0.005
CYP2c9-inh 0.074
CYP2c9-sub 0.001
CYP2d6-inh 0
CYP2d6-sub 0.018
CYP3a4-inh 0
CYP3a4-sub 0
Excretion
CL 10.126
T12 0.98
Toxicity
hERG 0.006
Ames 0.048
ROA 0
SkinSen 0.971
Carcinogencity 0.002
EI 0.951
Respiratory 0
NR-Aromatase 0.127
Antiviral Prediction
Antiviral Yes
Prediction 0.692188
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