4-Aminopyrrolo[3,2-d]pyrimidine

Introduction

CAS No. :	2227-98-7	MDL No. :	MFCD11520862
Formula :	C6H6N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YRVFQPBPZCRUDX-UHFFFAOYSA-N
M.W :	134.14	Pubchem ID :	5287565
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.29
TPSA :	67.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.42
Log Po/w (XLOGP3) :	-0.3
Log Po/w (WLOGP) :	0.55
Log Po/w (MLOGP) :	-0.43
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	0.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.15
Solubility :	9.53 mg/ml ; 0.071 mol/l
Class :	Very soluble
Log S (Ali) :	-0.66
Solubility :	29.4 mg/ml ; 0.219 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.15
Solubility :	0.958 mg/ml ; 0.00714 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

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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