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

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Chemoinformaics analysis of Andrographidin B


Physiochemical Properties
Molecular Weight 492.433 nRot 6
Heavy Atom Molecular Weight 468.241 nRig 24
Exact Molecular Weight 492.127 nRing 4
Solubility: LogS -3.833 nHRing 2
Solubility: LogP 0.556 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 35 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 23 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 12 No. of Arom Bond 17
nHA 12 APOL 64.037
nHD 6 BPOL 33.625
Medicinal Chemistry Properties
QED 0.272
Synth 4.051
Natural Product Likeliness 1.883
NR-PPAR-gamma 0.946
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.009
Pgp-sub 0.933
HIA 0.823
CACO-2 -6.142
Distribution
MDCK 0.0000276
BBB 0.131
PPB 0.716218
VDSS 0.944
Metabolism
FU 0.255489
CYP1A2-inh 0.03
CYP1A2-sub 0.35
CYP2c19-inh 0.01
CYP2c19-sub 0.202
CYP2c9-inh 0.006
CYP2c9-sub 0.317
CYP2d6-inh 0.02
CYP2d6-sub 0.213
CYP3a4-inh 0.052
CYP3a4-sub 0.04
Excretion
CL 4.923
T12 0.62
Toxicity
hERG 0.045
Ames 0.755
ROA 0.044
SkinSen 0.037
Carcinogencity 0.14
EI 0.009
Respiratory 0.025
NR-Aromatase 0.874
Antiviral Prediction
Antiviral Yes
Prediction 0.937288
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