764-85-2 Nonanoylchloride

Introduction

CAS No. :	764-85-2	MDL No. :	MFCD00000768
Formula :	C9H17ClO	Boiling Point :	-
Linear Structure Formula :	ClC(O)(CH2)7CH3	InChI Key :	NTQYXUJLILNTFH-UHFFFAOYSA-N
M.W :	176.68	Pubchem ID :	69819
Synonyms :		Chemical Name :	Nonanoylchloride

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	7
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.37
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) :	-4.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.83
Log Po/w (XLOGP3) :	4.4
Log Po/w (WLOGP) :	3.5
Log Po/w (MLOGP) :	2.7
Log Po/w (SILICOS-IT) :	3.32
Consensus Log Po/w :	3.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.25
Solubility :	0.1 mg/ml ; 0.000568 mol/l
Class :	Soluble
Log S (Ali) :	-4.48
Solubility :	0.00591 mg/ml ; 0.0000335 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.66
Solubility :	0.0384 mg/ml ; 0.000217 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.1

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P271-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338	UN#:	3265
Hazard Statements:	H314-H335	Packing Group:	Ⅱ
GHS Pictogram:

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