Pyridin-4-ylmethanamine

Introduction

CAS No. :	3731-53-1	MDL No. :	MFCD00006449
Formula :	C6H8N2	Boiling Point :	-
Linear Structure Formula :	NH2CH2(C5H4N)	InChI Key :	TXQWFIVRZNOPCK-UHFFFAOYSA-N
M.W :	108.14	Pubchem ID :	77317
Synonyms :		Chemical Name :	Pyridin-4-ylmethanamine

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.91
TPSA :	38.91 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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.08
Log Po/w (XLOGP3) :	-0.38
Log Po/w (WLOGP) :	0.39
Log Po/w (MLOGP) :	-0.14
Log Po/w (SILICOS-IT) :	1.01
Consensus Log Po/w :	0.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.76
Solubility :	18.8 mg/ml ; 0.174 mol/l
Class :	Very soluble
Log S (Ali) :	0.03
Solubility :	115.0 mg/ml ; 1.06 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.0
Solubility :	1.07 mg/ml ; 0.00991 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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