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

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Chemoinformaics analysis of 1,3-Butanediol


Physiochemical Properties
Molecular Weight 90.122 nRot 2
Heavy Atom Molecular Weight 80.042 nRig 0
Exact Molecular Weight 90.0681 nRing 0
Solubility: LogS 0.82 nHRing 0
Solubility: LogP -0.721 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 4 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 14.9519
nHD 2 BPOL 10.0321
Medicinal Chemistry Properties
QED 0.491
Synth 2.931
Natural Product Likeliness 1.644
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.019
HIA 0.027
CACO-2 -4.531
Distribution
MDCK 0.00304409
BBB 0.242
PPB 0.069909
VDSS 1.098
Metabolism
FU 0.887654
CYP1A2-inh 0.032
CYP1A2-sub 0.419
CYP2c19-inh 0.021
CYP2c19-sub 0.619
CYP2c9-inh 0.004
CYP2c9-sub 0.511
CYP2d6-inh 0.004
CYP2d6-sub 0.174
CYP3a4-inh 0.006
CYP3a4-sub 0.174
Excretion
CL 6.074
T12 0.821
Toxicity
hERG 0.027
Ames 0.016
ROA 0.01
SkinSen 0.188
Carcinogencity 0.041
EI 0.995
Respiratory 0.033
NR-Aromatase 0.004
Antiviral Prediction
Antiviral No
Prediction 0.967242
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A database of all the medicinal plants having PAN India presence.
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