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

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Chemoinformaics analysis of Cryptolepine


Physiochemical Properties
Molecular Weight 232.286 nRot 0
Heavy Atom Molecular Weight 220.19 nRig 20
Exact Molecular Weight 232.1 nRing 4
Solubility: LogS -6.067 nHRing 2
Solubility: LogP 4.426 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 18 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 17
No. of Oxygen atom 0 No. of Arom Bond 19
nHA 2 APOL 36.9215
nHD 0 BPOL 14.8885
Medicinal Chemistry Properties
QED 0.45
Synth 1.997
Natural Product Likeliness -0.385
NR-PPAR-gamma 0.013
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.037
Pgp-sub 0.029
HIA 0.004
CACO-2 -4.789
Distribution
MDCK 0.0000221
BBB 0.926
PPB 0.97329
VDSS 1.093
Metabolism
FU 0.0111462
CYP1A2-inh 0.991
CYP1A2-sub 0.507
CYP2c19-inh 0.662
CYP2c19-sub 0.129
CYP2c9-inh 0.457
CYP2c9-sub 0.789
CYP2d6-inh 0.169
CYP2d6-sub 0.885
CYP3a4-inh 0.209
CYP3a4-sub 0.199
Excretion
CL 6.066
T12 0.132
Toxicity
hERG 0.044
Ames 0.917
ROA 0.291
SkinSen 0.151
Carcinogencity 0.84
EI 0.978
Respiratory 0.354
NR-Aromatase 0.058
Antiviral Prediction
Antiviral No
Prediction 0.596896
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