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

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Chemoinformaics analysis of CRISPANONE


Physiochemical Properties
Molecular Weight 334.456 nRot 3
Heavy Atom Molecular Weight 304.216 nRig 14
Exact Molecular Weight 334.214 nRing 2
Solubility: LogS -3.761 nHRing 0
Solubility: LogP 2.76 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 56.6118
nHD 1 BPOL 33.5682
Medicinal Chemistry Properties
QED 0.487
Synth 4.582
Natural Product Likeliness 2.735
NR-PPAR-gamma 0.26
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.989
Pgp-sub 0.002
HIA 0.012
CACO-2 -4.568
Distribution
MDCK 0.0000229
BBB 0.992
PPB 0.841395
VDSS 1.876
Metabolism
FU 0.120602
CYP1A2-inh 0.037
CYP1A2-sub 0.437
CYP2c19-inh 0.385
CYP2c19-sub 0.904
CYP2c9-inh 0.3
CYP2c9-sub 0.303
CYP2d6-inh 0.071
CYP2d6-sub 0.264
CYP3a4-inh 0.473
CYP3a4-sub 0.39
Excretion
CL 8.089
T12 0.392
Toxicity
hERG 0.031
Ames 0.104
ROA 0.12
SkinSen 0.063
Carcinogencity 0.032
EI 0.039
Respiratory 0.952
NR-Aromatase 0.728
Antiviral Prediction
Antiviral Yes
Prediction 0.70251
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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