Heptanoylchloride

Introduction

CAS No. :	2528-61-2	MDL No. :	MFCD00000763
Formula :	C7H13ClO	Boiling Point :	-
Linear Structure Formula :	ClCO(CH2)5CH3	InChI Key :	UCVODTZQZHMTPN-UHFFFAOYSA-N
M.W :	148.63	Pubchem ID :	17313
Synonyms :		Chemical Name :	Heptanoylchloride

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.76
TPSA :	17.07 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) :	-4.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	3.4
Log Po/w (WLOGP) :	2.72
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	2.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.397 mg/ml ; 0.00267 mol/l
Class :	Soluble
Log S (Ali) :	-3.44
Solubility :	0.0542 mg/ml ; 0.000365 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.84
Solubility :	0.217 mg/ml ; 0.00146 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P210-P264-P271-P280-P284-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	2922
Hazard Statements:	H227-H314-H330	Packing Group:	Ⅱ
GHS Pictogram:

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