N-Methylhex-5-en-1-amine hydrochloride

Introduction

CAS No. :	862175-17-5	MDL No. :	MFCD19982659
Formula :	C7H16ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AQBBGEJZLXNBKS-UHFFFAOYSA-N
M.W :	149.66	Pubchem ID :	71413963
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.06
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.42
Log Po/w (WLOGP) :	2.36
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	1.53
Consensus Log Po/w :	1.68

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	1.63 mg/ml ; 0.0109 mol/l
Class :	Very soluble
Log S (Ali) :	-2.32
Solubility :	0.725 mg/ml ; 0.00484 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.33
Solubility :	0.706 mg/ml ; 0.00472 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.25

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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