96515-79-6|5-Chloro-2-fluorobenzaldehyde

Introduction

CAS No. :	96515-79-6	MDL No. :	MFCD03094518
Formula :	C7H4ClFO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WDTUCEMLUHTMCB-UHFFFAOYSA-N
M.W :	158.56	Pubchem ID :	2773586
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.8
TPSA :	17.07 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) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	2.71
Log Po/w (MLOGP) :	2.48
Log Po/w (SILICOS-IT) :	3.04
Consensus Log Po/w :	2.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.53
Solubility :	0.468 mg/ml ; 0.00295 mol/l
Class :	Soluble
Log S (Ali) :	-2.1
Solubility :	1.26 mg/ml ; 0.00796 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.23
Solubility :	0.0938 mg/ml ; 0.000592 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.16

Signal Word:	Warning	Class:
Precautionary Statements:	P273	UN#:
Hazard Statements:	H302-H412	Packing Group:
GHS Pictogram:

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