(S)-6-(7-Hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7-yl)-N-methyl-2-naphthamide

Introduction

CAS No. :	566939-85-3	MDL No. :	MFCD20528078
Formula :	C18H17N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OZPFIJIOIVJZMN-SFHVURJKSA-N
M.W :	307.35	Pubchem ID :	9796590
Synonyms :	TAK-700	Chemical Name :	(S)-6-(7-Hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7-yl)-N-methyl-2-naphthamide

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	87.18
TPSA :	67.15 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) :	-7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	1.27
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	2.28
Consensus Log Po/w :	1.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.454 mg/ml ; 0.00148 mol/l
Class :	Soluble
Log S (Ali) :	-2.28
Solubility :	1.62 mg/ml ; 0.00526 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.22
Solubility :	0.00185 mg/ml ; 0.00000603 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

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

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