(8E)-6-Methyl-21,22-dihydro-12-oxa-3,6-diaza-2(6,2)-pyrimidina-1,4(1,3)-dibenzenacyclododecaphan-8-e

Introduction

CAS No. :	1204918-72-8	MDL No. :	MFCD22124499
Formula :	C23H24N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	372.46	Pubchem ID :	-
Synonyms :	SB1317;TG02	Chemical Name :	(8E)-6-Methyl-21,22-dihydro-12-oxa-3,6-diaza-2(6,2)-pyrimidina-1,4(1,3)-dibenzenacyclododecaphan-8-ene

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.22
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	118.73
TPSA :	53.51 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.0
Log Po/w (XLOGP3) :	3.06
Log Po/w (WLOGP) :	3.17
Log Po/w (MLOGP) :	2.94
Log Po/w (SILICOS-IT) :	4.05
Consensus Log Po/w :	3.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.55
Solubility :	0.0104 mg/ml ; 0.000028 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.85
Solubility :	0.0526 mg/ml ; 0.000141 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.34
Solubility :	0.0000168 mg/ml ; 0.0000000452 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.86

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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