N-Hydroxy-4-((2-methyl-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl)methyl)benzamide hydrochloride

Introduction

CAS No. :	1310693-92-5	MDL No. :	MFCD20488052
Formula :	C20H22ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LJTSJTWIMOGKRJ-UHFFFAOYSA-N
M.W :	371.86	Pubchem ID :	57336514
Synonyms :	TSA HCl;Tubastatin A Hydrochloride	Chemical Name :	N-Hydroxy-4-((2-methyl-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl)methyl)benzamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	107.81
TPSA :	57.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	3.07
Log Po/w (MLOGP) :	2.65
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	2.23

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.26
Solubility :	0.0207 mg/ml ; 0.0000556 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.97
Solubility :	0.0403 mg/ml ; 0.000108 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.33
Solubility :	0.00174 mg/ml ; 0.00000469 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.84

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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