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[ CAS No. 13614-98-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 13614-98-7
Chemical Structure| 13614-98-7
Structure of 13614-98-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 13614-98-7 ]

CAS No. :13614-98-7 MDL No. :MFCD00083669
Formula : C23H28ClN3O7 Boiling Point : -
Linear Structure Formula :- InChI Key :WTJXVDPDEQKTCV-VQAITOIOSA-N
M.W : 493.94 Pubchem ID :54685925
Synonyms :
Minocycline HCl;CL 59806
Chemical Name :(4S,4aS,5aR,12aS)-4,7-Bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride

Calculated chemistry of [ 13614-98-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 34
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.43
Num. rotatable bonds : 3
Num. H-bond acceptors : 8.0
Num. H-bond donors : 5.0
Molar Refractivity : 125.54
TPSA : 164.63 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.85
Log Po/w (WLOGP) : 0.99
Log Po/w (MLOGP) : -1.39
Log Po/w (SILICOS-IT) : -0.5
Consensus Log Po/w : -0.01

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : -3.37
Solubility : 0.21 mg/ml ; 0.000426 mol/l
Class : Soluble
Log S (Ali) : -3.89
Solubility : 0.0636 mg/ml ; 0.000129 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.12
Solubility : 3.76 mg/ml ; 0.0076 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 5.15

Safety of [ 13614-98-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335-H351-H361 Packing Group:N/A
GHS Pictogram:
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