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

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Chemoinformaics analysis of Obtusafuran


Physiochemical Properties
Molecular Weight 256.301 nRot 2
Heavy Atom Molecular Weight 240.173 nRig 16
Exact Molecular Weight 256.11 nRing 3
Solubility: LogS -4.098 nHRing 1
Solubility: LogP 3.737 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 3 No. of Arom Bond 12
nHA 3 APOL 39.7947
nHD 1 BPOL 19.5233
Medicinal Chemistry Properties
QED 0.891
Synth 2.909
Natural Product Likeliness 1.721
NR-PPAR-gamma 0.011
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.062
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.709
Distribution
MDCK 0.0000149
BBB 0.301
PPB 0.974561
VDSS 1.154
Metabolism
FU 0.0278631
CYP1A2-inh 0.783
CYP1A2-sub 0.909
CYP2c19-inh 0.86
CYP2c19-sub 0.778
CYP2c9-inh 0.86
CYP2c9-sub 0.889
CYP2d6-inh 0.862
CYP2d6-sub 0.86
CYP3a4-inh 0.801
CYP3a4-sub 0.678
Excretion
CL 3.813
T12 0.428
Toxicity
hERG 0.027
Ames 0.626
ROA 0.163
SkinSen 0.32
Carcinogencity 0.301
EI 0.81
Respiratory 0.699
NR-Aromatase 0.447
Antiviral Prediction
Antiviral No
Prediction 0.681064
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