3-Chloro-N-methylpropan-1-amine hydrochloride

Introduction

CAS No. :	97145-88-5	MDL No. :	MFCD00144935
Formula :	C4H11Cl2N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SHBWHBGVZIDIQY-UHFFFAOYSA-N
M.W :	144.04	Pubchem ID :	22107021
Synonyms :		Chemical Name :	3-Chloro-N-methylpropan-1-amine hydrochloride

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.9
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) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.55
Log Po/w (WLOGP) :	1.64
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	0.93
Consensus Log Po/w :	1.13

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.51
Solubility :	4.44 mg/ml ; 0.0308 mol/l
Class :	Very soluble
Log S (Ali) :	-1.41
Solubility :	5.57 mg/ml ; 0.0387 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.08
Solubility :	1.19 mg/ml ; 0.00828 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.31

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

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