N8-(Cyclopropylmethyl)-N4-(2-(methylthio)phenyl)-2-(piperazin-1-yl)pyrimido[5,4-d]pyrimidine-4,8-dia

Introduction

CAS No. :	1303470-48-5	MDL No. :	MFCD29472233
Formula :	C21H27ClN8S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VKIBPWKARAEIHN-UHFFFAOYSA-N
M.W :	459.01	Pubchem ID :	92044374
Synonyms :	KHK-IN-1 hydrochloride	Chemical Name :	N8-(Cyclopropylmethyl)-N4-(2-(methylthio)phenyl)-2-(piperazin-1-yl)pyrimido[5,4-d]pyrimidine-4,8-diamine hydrochloride

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.43
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	136.33
TPSA :	116.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.96
Log Po/w (WLOGP) :	2.9
Log Po/w (MLOGP) :	2.66
Log Po/w (SILICOS-IT) :	2.21
Consensus Log Po/w :	2.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.1
Solubility :	0.00364 mg/ml ; 0.00000793 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.1
Solubility :	0.000364 mg/ml ; 0.000000793 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.11
Solubility :	0.000036 mg/ml ; 0.0000000785 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.71

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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