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

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Chemoinformaics analysis of Pterocarptriol


Physiochemical Properties
Molecular Weight 256.386 nRot 1
Heavy Atom Molecular Weight 228.162 nRig 11
Exact Molecular Weight 256.204 nRing 2
Solubility: LogS -1.955 nHRing 0
Solubility: LogP 1.73 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 46 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 46.1262
nHD 3 BPOL 28.0898
Medicinal Chemistry Properties
QED 0.673
Synth 4.347
Natural Product Likeliness 2.832
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.906
HIA 0.008
CACO-2 -4.687
Distribution
MDCK 0.00000872
BBB 0.303
PPB 0.677237
VDSS 1.044
Metabolism
FU 0.335991
CYP1A2-inh 0.011
CYP1A2-sub 0.36
CYP2c19-inh 0.018
CYP2c19-sub 0.855
CYP2c9-inh 0.041
CYP2c9-sub 0.281
CYP2d6-inh 0.005
CYP2d6-sub 0.081
CYP3a4-inh 0.039
CYP3a4-sub 0.257
Excretion
CL 5.335
T12 0.518
Toxicity
hERG 0.028
Ames 0.005
ROA 0.009
SkinSen 0.631
Carcinogencity 0.061
EI 0.977
Respiratory 0.329
NR-Aromatase 0.039
Antiviral Prediction
Antiviral Yes
Prediction 0.861031
OSADHI

A database of all the medicinal plants having PAN India presence.
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