1-(3-Chlorophenyl)-N-methylmethanamine

Introduction

CAS No. :	39191-07-6	MDL No. :	MFCD00045194
Formula :	C8H10ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZPNLAQVYPIAHTO-UHFFFAOYSA-N
M.W :	155.63	Pubchem ID :	122721
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.03
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	2.19
Log Po/w (WLOGP) :	1.91
Log Po/w (MLOGP) :	2.46
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.496 mg/ml ; 0.00319 mol/l
Class :	Soluble
Log S (Ali) :	-2.08
Solubility :	1.31 mg/ml ; 0.00839 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.84
Solubility :	0.0224 mg/ml ; 0.000144 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.07

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P210-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310	UN#:	2924
Hazard Statements:	H225-H302-H315-H318	Packing Group:	Ⅲ
GHS Pictogram:

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