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

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Chemoinformaics analysis of Cashmiradelphine


Physiochemical Properties
Molecular Weight 700.826 nRot 12
Heavy Atom Molecular Weight 648.41 nRig 2
Exact Molecular Weight 700.357 nRing 7
Solubility: LogS -1.774 nHRing 1
Solubility: LogP 1.864 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 102 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 50 No. of Aromatic Carbocycles 1
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 5
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 1
No. of Carbon atom 37 No. of Saturated Rings 6
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 11 No. of Arom Bond 6
nHA 12 APOL 107.485
nHD 3 BPOL 67.4668
Medicinal Chemistry Properties
QED 0.432
Synth 2.069
Natural Product Likeliness 0.763
NR-PPAR-gamma 0.008
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.193
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.437
Distribution
MDCK 0.0000262
BBB 0.99
PPB 0.762519
VDSS 0.335
Metabolism
FU 0.454883
CYP1A2-inh 0.809
CYP1A2-sub 0.919
CYP2c19-inh 0.342
CYP2c19-sub 0.759
CYP2c9-inh 0.155
CYP2c9-sub 0.773
CYP2d6-inh 0.008
CYP2d6-sub 0.256
CYP3a4-inh 0.017
CYP3a4-sub 0.218
Excretion
CL 6.398
T12 0.743
Toxicity
hERG 0.051
Ames 0.32
ROA 0.219
SkinSen 0.872
Carcinogencity 0.138
EI 0.991
Respiratory 0.519
NR-Aromatase 0.025
Antiviral Prediction
Antiviral Yes
Prediction 0.878426
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