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

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Chemoinformaics analysis of Rufescidride


Physiochemical Properties
Molecular Weight 336.255 nRot 0
Heavy Atom Molecular Weight 328.191 nRig 26
Exact Molecular Weight 336.027 nRing 5
Solubility: LogS -5.612 nHRing 2
Solubility: LogP 2.703 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 5
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 3
nHetero 7 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 20
No. of Oxygen atom 7 No. of Arom Bond 24
nHA 7 APOL 41.0083
nHD 3 BPOL 13.2337
Medicinal Chemistry Properties
QED 0.294
Synth 3.43
Natural Product Likeliness 0.943
NR-PPAR-gamma 0.905
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.005
HIA 0.178
CACO-2 -5.164
Distribution
MDCK 0.00000624
BBB 0.007
PPB 0.775932
VDSS 0.808
Metabolism
FU 0.232076
CYP1A2-inh 0.931
CYP1A2-sub 0.12
CYP2c19-inh 0.023
CYP2c19-sub 0.051
CYP2c9-inh 0.196
CYP2c9-sub 0.151
CYP2d6-inh 0.071
CYP2d6-sub 0.144
CYP3a4-inh 0.078
CYP3a4-sub 0.016
Excretion
CL 2.838
T12 0.695
Toxicity
hERG 0.001
Ames 0.327
ROA 0.535
SkinSen 0.824
Carcinogencity 0.85
EI 0.396
Respiratory 0.108
NR-Aromatase 0.907
Antiviral Prediction
Antiviral Yes
Prediction 0.597373
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