3-(Bromomethyl)-2-cyclopropyl-4-(4-fluorophenyl)quinoline

Introduction

CAS No. :	154057-56-4	MDL No. :	MFCD09031391
Formula :	C19H15BrFN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QCNHMJKMLPPGMF-UHFFFAOYSA-N
M.W :	356.23	Pubchem ID :	29927785
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.21
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	92.44
TPSA :	12.89 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.44
Log Po/w (XLOGP3) :	5.05
Log Po/w (WLOGP) :	6.02
Log Po/w (MLOGP) :	4.96
Log Po/w (SILICOS-IT) :	6.4
Consensus Log Po/w :	5.17

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.57
Solubility :	0.000958 mg/ml ; 0.00000269 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.06
Solubility :	0.00309 mg/ml ; 0.00000866 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.31
Solubility :	0.00000175 mg/ml ; 0.0000000049 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.69

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	1759
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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