2,4-Diamino-6-piperidinopyrimidine

Introduction

CAS No. :	24867-26-3	MDL No. :	MFCD04973589
Formula :	C9H15N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IPFIEHIRBSTAKA-UHFFFAOYSA-N
M.W :	193.25	Pubchem ID :	606255
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.29
TPSA :	81.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	0.81
Log Po/w (WLOGP) :	0.27
Log Po/w (MLOGP) :	0.74
Log Po/w (SILICOS-IT) :	0.05
Consensus Log Po/w :	0.66

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	3.07 mg/ml ; 0.0159 mol/l
Class :	Very soluble
Log S (Ali) :	-2.09
Solubility :	1.56 mg/ml ; 0.00805 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.66
Solubility :	4.21 mg/ml ; 0.0218 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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