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

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Chemoinformaics analysis of Leucasperone A


Physiochemical Properties
Molecular Weight 478.582 nRot 8
Heavy Atom Molecular Weight 440.278 nRig 16
Exact Molecular Weight 478.257 nRing 2
Solubility: LogS -3.074 nHRing 0
Solubility: LogP 2.144 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 72 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 75.1741
nHD 1 BPOL 46.8019
Medicinal Chemistry Properties
QED 0.32
Synth 5.118
Natural Product Likeliness 2.644
NR-PPAR-gamma 0.77
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.997
Pgp-sub 0.105
HIA 0.561
CACO-2 -4.742
Distribution
MDCK 0.0000376
BBB 0.988
PPB 0.608517
VDSS 0.764
Metabolism
FU 0.362641
CYP1A2-inh 0.004
CYP1A2-sub 0.099
CYP2c19-inh 0.029
CYP2c19-sub 0.861
CYP2c9-inh 0.031
CYP2c9-sub 0.25
CYP2d6-inh 0.002
CYP2d6-sub 0.048
CYP3a4-inh 0.799
CYP3a4-sub 0.842
Excretion
CL 1.634
T12 0.568
Toxicity
hERG 0
Ames 0.055
ROA 0.113
SkinSen 0.015
Carcinogencity 0.861
EI 0.167
Respiratory 0.321
NR-Aromatase 0.178
Antiviral Prediction
Antiviral Yes
Prediction 0.838991
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