75985-45-4|Pyrimidin-2-ylmethanamine

Introduction

CAS No. :	75985-45-4	MDL No. :	MFCD06212857
Formula :	C5H7N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ROSKZJGILXBSFM-UHFFFAOYSA-N
M.W :	109.13	Pubchem ID :	4658047
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	29.71
TPSA :	51.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.96
Log Po/w (XLOGP3) :	-0.9
Log Po/w (WLOGP) :	-0.22
Log Po/w (MLOGP) :	-0.99
Log Po/w (SILICOS-IT) :	0.55
Consensus Log Po/w :	-0.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.44
Solubility :	39.8 mg/ml ; 0.364 mol/l
Class :	Very soluble
Log S (Ali) :	0.29
Solubility :	215.0 mg/ml ; 1.97 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.63
Solubility :	2.53 mg/ml ; 0.0232 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.24

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

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