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

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Chemoinformaics analysis of Rauniticine


Physiochemical Properties
Molecular Weight 352.434 nRot 1
Heavy Atom Molecular Weight 328.242 nRig 26
Exact Molecular Weight 352.179 nRing 5
Solubility: LogS -3.18 nHRing 4
Solubility: LogP 3.812 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 5 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 21 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 3 No. of Arom Bond 10
nHA 4 APOL 55.679
nHD 1 BPOL 30.697
Medicinal Chemistry Properties
QED 0.801
Synth 3.936
Natural Product Likeliness 1.406
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.005
Pgp-sub 0.343
HIA 0.004
CACO-2 -4.906
Distribution
MDCK 0.0000312
BBB 0.99
PPB 0.821093
VDSS 2.113
Metabolism
FU 0.124329
CYP1A2-inh 0.945
CYP1A2-sub 0.89
CYP2c19-inh 0.884
CYP2c19-sub 0.78
CYP2c9-inh 0.745
CYP2c9-sub 0.449
CYP2d6-inh 0.931
CYP2d6-sub 0.873
CYP3a4-inh 0.947
CYP3a4-sub 0.874
Excretion
CL 4.938
T12 0.393
Toxicity
hERG 0.882
Ames 0.931
ROA 0.981
SkinSen 0.866
Carcinogencity 0.968
EI 0.031
Respiratory 0.986
NR-Aromatase 0.006
Antiviral Prediction
Antiviral Yes
Prediction 0.556539
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