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

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Chemoinformaics analysis of Holafebrine


Physiochemical Properties
Molecular Weight 317.517 nRot 1
Heavy Atom Molecular Weight 282.237 nRig 20
Exact Molecular Weight 317.272 nRing 4
Solubility: LogS -4.301 nHRing 0
Solubility: LogP 4.269 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 4
Atoms Count 58 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 35 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 3
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 60.3098
nHD 2 BPOL 34.5422
Medicinal Chemistry Properties
QED 0.709
Synth 4.266
Natural Product Likeliness 2.845
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.218
Pgp-sub 0.901
HIA 0.016
CACO-2 -4.894
Distribution
MDCK 0.00000782
BBB 0.714
PPB 0.79051
VDSS 0.803
Metabolism
FU 0.106056
CYP1A2-inh 0.395
CYP1A2-sub 0.123
CYP2c19-inh 0.058
CYP2c19-sub 0.712
CYP2c9-inh 0.068
CYP2c9-sub 0.027
CYP2d6-inh 0.603
CYP2d6-sub 0.877
CYP3a4-inh 0.914
CYP3a4-sub 0.264
Excretion
CL 14.617
T12 0.047
Toxicity
hERG 0.735
Ames 0.017
ROA 0.718
SkinSen 0.954
Carcinogencity 0.759
EI 0.086
Respiratory 0.982
NR-Aromatase 0.04
Antiviral Prediction
Antiviral No
Prediction 0.62437
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