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

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Chemoinformaics analysis of Sulforaphane


Physiochemical Properties
Molecular Weight 177.294 nRot 5
Heavy Atom Molecular Weight 166.206 nRig 2
Exact Molecular Weight 177.028 nRing 0
Solubility: LogS 0.117 nHRing 0
Solubility: LogP 0.636 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 3 APOL 25.0567
nHD 0 BPOL 17.9633
Medicinal Chemistry Properties
QED 0.274
Synth 4.972
Natural Product Likeliness 0.731
NR-PPAR-gamma 0.25
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.139
HIA 0.011
CACO-2 -4.559
Distribution
MDCK 0.00006
BBB 0.383
PPB 0.119058
VDSS 1.122
Metabolism
FU 0.861752
CYP1A2-inh 0.028
CYP1A2-sub 0.404
CYP2c19-inh 0.018
CYP2c19-sub 0.828
CYP2c9-inh 0.004
CYP2c9-sub 0.116
CYP2d6-inh 0.006
CYP2d6-sub 0.36
CYP3a4-inh 0.012
CYP3a4-sub 0.181
Excretion
CL 6.775
T12 0.729
Toxicity
hERG 0.003
Ames 0.736
ROA 0.921
SkinSen 0.654
Carcinogencity 0.821
EI 0.966
Respiratory 0.976
NR-Aromatase 0.641
Antiviral Prediction
Antiviral No
Prediction 0.95822
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A database of all the medicinal plants having PAN India presence.
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