(S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide

Introduction

CAS No. :	935881-37-1	MDL No. :	MFCD17676151
Formula :	C18H20N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LAMIXXKAWNLXOC-INIZCTEOSA-N
M.W :	312.36	Pubchem ID :	6918848
Synonyms :	HDAC-42;OSU-HDAC42;OSU-42;NSC-736012;(S)-HDAC-42	Chemical Name :	(S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.22
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	88.58
TPSA :	78.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	2.85
Log Po/w (WLOGP) :	2.99
Log Po/w (MLOGP) :	2.84
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	2.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.5
Solubility :	0.0996 mg/ml ; 0.000319 mol/l
Class :	Soluble
Log S (Ali) :	-4.16
Solubility :	0.0218 mg/ml ; 0.0000699 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.2
Solubility :	0.00199 mg/ml ; 0.00000638 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.56

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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