Isopropylisothiocyanate

Introduction

CAS No. :	2253-73-8	MDL No. :	MFCD00037830
Formula :	C4H7NS	Boiling Point :	-
Linear Structure Formula :	SCNCH(CH3)2	InChI Key :	VHBFEIBMZHEWSX-UHFFFAOYSA-N
M.W :	101.17	Pubchem ID :	75263
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.5
TPSA :	44.45 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) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	2.2
Consensus Log Po/w :	2.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.89
Solubility :	1.29 mg/ml ; 0.0128 mol/l
Class :	Very soluble
Log S (Ali) :	-2.94
Solubility :	0.115 mg/ml ; 0.00114 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.82
Solubility :	15.2 mg/ml ; 0.151 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

Signal Word:	Danger	Class:	3,6.1
Precautionary Statements:	P501-P270-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P312-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P301+P310+P330-P403+P235-P405	UN#:	1992
Hazard Statements:	H301-H313-H315-H319-H225	Packing Group:	Ⅱ
GHS Pictogram:

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