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

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Chemoinformaics analysis of Holarricine


Physiochemical Properties
Molecular Weight 360.498 nRot 2
Heavy Atom Molecular Weight 328.242 nRig 22
Exact Molecular Weight 360.241 nRing 4
Solubility: LogS -1.983 nHRing 0
Solubility: LogP 0.792 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 4
Atoms Count 58 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 5 APOL 61.0134
nHD 3 BPOL 32.6986
Medicinal Chemistry Properties
QED 0.646
Synth 5.19
Natural Product Likeliness 2.113
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.298
HIA 0.055
CACO-2 -5.703
Distribution
MDCK 0.000356336
BBB 0.231
PPB 0.355746
VDSS 0.632
Metabolism
FU 0.595787
CYP1A2-inh 0.017
CYP1A2-sub 0.058
CYP2c19-inh 0.013
CYP2c19-sub 0.309
CYP2c9-inh 0.005
CYP2c9-sub 0.034
CYP2d6-inh 0.021
CYP2d6-sub 0.626
CYP3a4-inh 0.741
CYP3a4-sub 0.216
Excretion
CL 8.44
T12 0.808
Toxicity
hERG 0.035
Ames 0.009
ROA 0.642
SkinSen 0.08
Carcinogencity 0.456
EI 0.01
Respiratory 0.951
NR-Aromatase 0.006
Antiviral Prediction
Antiviral Yes
Prediction 0.570643
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