4-Amino-1-isopropylpiperidine

Introduction

CAS No. :	127285-08-9	MDL No. :	MFCD03411606
Formula :	C8H18N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZRQQXFMGYSOKDF-UHFFFAOYSA-N
M.W :	142.24	Pubchem ID :	3163333
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	47.97
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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	0.68
Log Po/w (WLOGP) :	0.44
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	0.68
Consensus Log Po/w :	0.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.08
Solubility :	11.7 mg/ml ; 0.0824 mol/l
Class :	Very soluble
Log S (Ali) :	-0.87
Solubility :	19.1 mg/ml ; 0.134 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.81
Solubility :	21.9 mg/ml ; 0.154 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.19

Signal Word:	Danger	Class:	8,3
Precautionary Statements:	P210-P280-P370+P378-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310	UN#:	2920
Hazard Statements:	H314-H226	Packing Group:	Ⅱ
GHS Pictogram:

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