1-Chloro-3-iodopropane

Introduction

CAS No. :	6940-76-7	MDL No. :	MFCD00001096
Formula :	C3H6ClI	Boiling Point :	-
Linear Structure Formula :	I(CH2)3Cl	InChI Key :	SFOYQZYQTQDRIY-UHFFFAOYSA-N
M.W :	204.44	Pubchem ID :	81363
Synonyms :

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.29
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	2.28
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	2.6
Log Po/w (SILICOS-IT) :	2.19
Consensus Log Po/w :	2.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	0.792 mg/ml ; 0.00387 mol/l
Class :	Soluble
Log S (Ali) :	-1.92
Solubility :	2.47 mg/ml ; 0.0121 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.67
Solubility :	0.441 mg/ml ; 0.00216 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.24

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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