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

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Chemoinformaics analysis of Holacine


Physiochemical Properties
Molecular Weight 416.65 nRot 1
Heavy Atom Molecular Weight 372.298 nRig 24
Exact Molecular Weight 416.34 nRing 5
Solubility: LogS -4.288 nHRing 1
Solubility: LogP 3.21 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 4
Atoms Count 74 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 4 APOL 76.5629
nHD 2 BPOL 47.5611
Medicinal Chemistry Properties
QED 0.681
Synth 5.653
Natural Product Likeliness 1.908
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.89
Pgp-sub 0.729
HIA 0.558
CACO-2 -5.373
Distribution
MDCK 0.00000488
BBB 0.711
PPB 0.564612
VDSS 1.92
Metabolism
FU 0.455532
CYP1A2-inh 0.008
CYP1A2-sub 0.528
CYP2c19-inh 0.014
CYP2c19-sub 0.948
CYP2c9-inh 0.008
CYP2c9-sub 0.065
CYP2d6-inh 0.044
CYP2d6-sub 0.875
CYP3a4-inh 0.313
CYP3a4-sub 0.902
Excretion
CL 9.357
T12 0.198
Toxicity
hERG 0.671
Ames 0.005
ROA 0.467
SkinSen 0.047
Carcinogencity 0.627
EI 0.014
Respiratory 0.991
NR-Aromatase 0.831
Antiviral Prediction
Antiviral Yes
Prediction 0.631777
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