(1-Methylpiperidin-4-yl)methanamine

Introduction

CAS No. :	7149-42-0	MDL No. :	MFCD05022430
Formula :	C7H16N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AGTPSAZJSOQXHJ-UHFFFAOYSA-N
M.W :	128.22	Pubchem ID :	81574
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.17
TPSA :	29.26 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) :	-7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	0.07
Log Po/w (WLOGP) :	-0.09
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	0.55
Consensus Log Po/w :	0.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.61
Solubility :	31.3 mg/ml ; 0.244 mol/l
Class :	Very soluble
Log S (Ali) :	-0.24
Solubility :	74.1 mg/ml ; 0.578 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.77
Solubility :	21.9 mg/ml ; 0.171 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.03

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P370+P378-P403+P235	UN#:	2733
Hazard Statements:	H226-H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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