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

Introduction

CAS No. :	1252003-15-8	MDL No. :	MFCD18071463
Formula :	C20H21N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GOVYBPLHWIEHEJ-UHFFFAOYSA-N
M.W :	335.40	Pubchem ID :	49850262
Synonyms :		Chemical Name :	N-Hydroxy-4-((2-methyl-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl)methyl)benzamide

Physicochemical Properties

Num. heavy atoms :	25
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 :	100.85
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) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	2.43
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.54
Solubility :	0.0962 mg/ml ; 0.000287 mol/l
Class :	Soluble
Log S (Ali) :	-3.14
Solubility :	0.246 mg/ml ; 0.000733 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.33
Solubility :	0.00157 mg/ml ; 0.00000469 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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