(5-Chloro-2,4-difluorophenyl)methanamine

Introduction

CAS No. :	924818-16-6	MDL No. :	MFCD08458696
Formula :	C7H6ClF2N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CZMMBJBQUHJIGX-UHFFFAOYSA-N
M.W :	177.58	Pubchem ID :	26343911
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.04
TPSA :	26.02 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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	1.61
Log Po/w (WLOGP) :	2.77
Log Po/w (MLOGP) :	2.99
Log Po/w (SILICOS-IT) :	2.92
Consensus Log Po/w :	2.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	0.905 mg/ml ; 0.00509 mol/l
Class :	Soluble
Log S (Ali) :	-1.77
Solubility :	3.03 mg/ml ; 0.017 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.62
Solubility :	0.0431 mg/ml ; 0.000243 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1760
Hazard Statements:	H302+H312+H332-H314	Packing Group:	Ⅲ
GHS Pictogram:

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