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

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Chemoinformaics analysis of Budmunchiamine A


Physiochemical Properties
Molecular Weight 452.772 nRot 10
Heavy Atom Molecular Weight 396.324 nRig 20
Exact Molecular Weight 452.445 nRing 1
Solubility: LogS -7.163 nHRing 1
Solubility: LogP 7.452 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 3 No. of Aliphatic Carbocycles Rings 0
Atoms Count 88 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 1
No. of Carbon atom 27 No. of Saturated Rings 1
No. of Nitrogen atom 4 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 4 APOL 87.6324
nHD 1 BPOL 62.7476
Medicinal Chemistry Properties
QED 0.436
Synth 4.551
Natural Product Likeliness 2.729
NR-PPAR-gamma 0.014
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.035
Pgp-sub 0
HIA 0.006
CACO-2 -4.7
Distribution
MDCK 0.00000829
BBB 0.933
PPB 0.988963
VDSS 1.477
Metabolism
FU 0.0101574
CYP1A2-inh 0.051
CYP1A2-sub 0.523
CYP2c19-inh 0.08
CYP2c19-sub 0.936
CYP2c9-inh 0.115
CYP2c9-sub 0.244
CYP2d6-inh 0.006
CYP2d6-sub 0.501
CYP3a4-inh 0.274
CYP3a4-sub 0.645
Excretion
CL 17.218
T12 0.01
Toxicity
hERG 0.014
Ames 0.015
ROA 0.031
SkinSen 0.044
Carcinogencity 0.026
EI 0.015
Respiratory 0.66
NR-Aromatase 0.007
Antiviral Prediction
Antiviral Yes
Prediction 0.70526
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