(2,4-Dihydroxy-5-isopropylphenyl)(5-((4-methylpiperazin-1-yl)methyl)isoindolin-2-yl)methanone

Introduction

CAS No. :	912999-49-6	MDL No. :	MFCD18633198
Formula :	C24H31N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IFRGXKKQHBVPCQ-UHFFFAOYSA-N
M.W :	409.52	Pubchem ID :	11955716
Synonyms :	AT13387	Chemical Name :	(2,4-Dihydroxy-5-isopropylphenyl)(5-((4-methylpiperazin-1-yl)methyl)isoindolin-2-yl)methanone

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.46
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	129.92
TPSA :	67.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.71
Log Po/w (XLOGP3) :	3.06
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	2.09
Log Po/w (SILICOS-IT) :	3.09
Consensus Log Po/w :	2.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.27
Solubility :	0.0218 mg/ml ; 0.0000534 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.14
Solubility :	0.0297 mg/ml ; 0.0000726 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.91
Solubility :	0.00503 mg/ml ; 0.0000123 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.01

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

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