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

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Chemoinformaics analysis of folic acid


Physiochemical Properties
Molecular Weight 441.404 nRot 9
Heavy Atom Molecular Weight 422.252 nRig 22
Exact Molecular Weight 441.14 nRing 3
Solubility: LogS -3.899 nHRing 2
Solubility: LogP -2.489 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 1
nHetero 13 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 7 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 9 APOL 56.9111
nHD 6 BPOL 27.0929
Medicinal Chemistry Properties
QED 0.233
Synth 3.231
Natural Product Likeliness -0.426
NR-PPAR-gamma 0.041
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.928
HIA 0.031
CACO-2 -6.74
Distribution
MDCK 0.00000422
BBB 0.048
PPB 0.873303
VDSS 0.256
Metabolism
FU 0.343972
CYP1A2-inh 0.005
CYP1A2-sub 0.074
CYP2c19-inh 0.037
CYP2c19-sub 0.026
CYP2c9-inh 0.01
CYP2c9-sub 0.007
CYP2d6-inh 0
CYP2d6-sub 0.044
CYP3a4-inh 0.026
CYP3a4-sub 0.005
Excretion
CL 3.085
T12 0.885
Toxicity
hERG 0.08
Ames 0.012
ROA 0.081
SkinSen 0.074
Carcinogencity 0.529
EI 0.011
Respiratory 0.662
NR-Aromatase 0.007
Antiviral Prediction
Antiviral Yes
Prediction 0.69106
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A database of all the medicinal plants having PAN India presence.
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