2-Isopropylpyridine

Introduction

CAS No. :	644-98-4	MDL No. :	MFCD00047438
Formula :	C8H11N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PFYPDUUXDADWKC-UHFFFAOYSA-N
M.W :	121.18	Pubchem ID :	69523
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.82
TPSA :	12.89 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) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	1.22
Log Po/w (WLOGP) :	2.21
Log Po/w (MLOGP) :	1.48
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	1.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.79
Solubility :	1.98 mg/ml ; 0.0163 mol/l
Class :	Very soluble
Log S (Ali) :	-1.09
Solubility :	9.9 mg/ml ; 0.0817 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.8
Solubility :	0.192 mg/ml ; 0.00159 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.13

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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