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

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Chemoinformaics analysis of CRISPANE


Physiochemical Properties
Molecular Weight 320.473 nRot 3
Heavy Atom Molecular Weight 288.217 nRig 13
Exact Molecular Weight 320.235 nRing 2
Solubility: LogS -4.626 nHRing 0
Solubility: LogP 4.403 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 55 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 32 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 3 No. of Arom Bond 0
nHA 3 APOL 57.1434
nHD 1 BPOL 34.7066
Medicinal Chemistry Properties
QED 0.476
Synth 4.442
Natural Product Likeliness 2.602
NR-PPAR-gamma 0.01
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.979
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.463
Distribution
MDCK 0.0000165
BBB 0.462
PPB 0.937136
VDSS 1.955
Metabolism
FU 0.0305026
CYP1A2-inh 0.096
CYP1A2-sub 0.592
CYP2c19-inh 0.677
CYP2c19-sub 0.93
CYP2c9-inh 0.524
CYP2c9-sub 0.444
CYP2d6-inh 0.452
CYP2d6-sub 0.18
CYP3a4-inh 0.79
CYP3a4-sub 0.378
Excretion
CL 9.681
T12 0.066
Toxicity
hERG 0.036
Ames 0.046
ROA 0.103
SkinSen 0.113
Carcinogencity 0.025
EI 0.147
Respiratory 0.953
NR-Aromatase 0.564
Antiviral Prediction
Antiviral Yes
Prediction 0.577028
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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